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NCID-ZINC01589853

 MMsINC code: MMs02245021
Type: Neutral
Formula: C4H9N3O
SMILES:   OC1CNC(=NC1)N
InChI:   InChI=1/C4H9N3O/c5-4-6-1-3(8)2-7-4/h3,8H,1-2H2,(H3,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.0702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.136 g/mol  logS: 0.24861  SlogP: -1.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102737  Sterimol/B1: 2.45117  Sterimol/B2: 2.56757  Sterimol/B3: 3.21224
  Sterimol/B4: 4.76245  Sterimol/L: 9.29964 
 
 Surface and Volume Properties
  Accessible surface: 282.788  Positive charged surface: 234.98  Negative charged surface: 47.8077  Volume: 108.375
  Hydrophobic surface: 102.683  Hydrophilic surface: 180.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.