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NCID-ZINC04804220

 MMsINC code: MMs02408506
Type: Neutral
Formula: C12H17N4O7PS
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COP(OCC)(O)=O)C(O)C1O
InChI:   InChI=1/C12H17N4O7PS/c1-2-21-24(19,20)22-3-6-8(17)9(18)12(23-6)16-5-15-7-10(16)13-4-14-11(7)25/h4-6,8-9,12,17-18H,2-3H2,1H3,(H,19,20)(H,13,14,25)/t6-,8+,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.329 g/mol  logS: -2.32798  SlogP: -1.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681114  Sterimol/B1: 2.99685  Sterimol/B2: 3.41859  Sterimol/B3: 4.79972
  Sterimol/B4: 7.52746  Sterimol/L: 17.4456 
 
 Surface and Volume Properties
  Accessible surface: 619.787  Positive charged surface: 396.465  Negative charged surface: 223.322  Volume: 312.125
  Hydrophobic surface: 265.285  Hydrophilic surface: 354.502
 
 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


MMs02408507
NCID-ZINC04804220