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PUBCHEM-ZINC03869669

 MMsINC code: MMs03078768
Type: Neutral
Formula: C12H19N6O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(ON(C)C)(O)=O
InChI:   InChI=1/C12H19N6O7P/c1-17(2)25-26(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.293 g/mol  logS: -0.86831  SlogP: -2.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693062  Sterimol/B1: 2.87696  Sterimol/B2: 3.46659  Sterimol/B3: 4.61329
  Sterimol/B4: 6.08269  Sterimol/L: 17.6022 
 
 Surface and Volume Properties
  Accessible surface: 615.509  Positive charged surface: 475.591  Negative charged surface: 139.918  Volume: 315.25
  Hydrophobic surface: 295.092  Hydrophilic surface: 320.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03078769
PUBCHEM-ZINC03869669