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NCID-ZINC05085274

 MMsINC code: MMs02438704
Type: Neutral
Formula: C9H13N3O6
SMILES:   O1C(C(O)C(O)C1CO)c1n[nH]c(C(=O)N)c1O
InChI:   InChI=1/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5+,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=87.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: 0.32565  SlogP: -2.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126259  Sterimol/B1: 2.8452  Sterimol/B2: 3.34662  Sterimol/B3: 4.31954
  Sterimol/B4: 4.98583  Sterimol/L: 13.8026 
 
 Surface and Volume Properties
  Accessible surface: 446.482  Positive charged surface: 319.065  Negative charged surface: 127.418  Volume: 209.75
  Hydrophobic surface: 114.747  Hydrophilic surface: 331.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.