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PUBCHEM-ZINC05853103

 MMsINC code: MMs03418008
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1CC(n2c3ncnc(N)c3nc2)C(O)C1C(OC)OC
InChI:   InChI=1/C12H17N5O4/c1-19-12(20-2)9-8(18)6(3-21-9)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.65304  SlogP: -0.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991319  Sterimol/B1: 2.40101  Sterimol/B2: 3.58069  Sterimol/B3: 4.6381
  Sterimol/B4: 5.22263  Sterimol/L: 15.2488 
 
 Surface and Volume Properties
  Accessible surface: 508.054  Positive charged surface: 425.476  Negative charged surface: 82.5779  Volume: 260
  Hydrophobic surface: 302.172  Hydrophilic surface: 205.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.