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NCID-ZINC01578021

 MMsINC code: MMs02236170
Type: Neutral
Formula: C6H7N3O3
SMILES:   OC(=O)c1nc(ncc1N)CO
InChI:   InChI=1/C6H7N3O3/c7-3-1-8-4(2-10)9-5(3)6(11)12/h1,10H,2,7H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=70.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: 0.26622  SlogP: -0.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349166  Sterimol/B1: 2.26532  Sterimol/B2: 2.5387  Sterimol/B3: 2.85326
  Sterimol/B4: 6.62577  Sterimol/L: 10.3889 
 
 Surface and Volume Properties
  Accessible surface: 337.296  Positive charged surface: 245.401  Negative charged surface: 91.8951  Volume: 139.75
  Hydrophobic surface: 91.3571  Hydrophilic surface: 245.9389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02236171
NCID-ZINC01578021