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NCID-ZINC01607268

 MMsINC code: MMs02259092
Type: Neutral
Formula: C5H7N3O
SMILES:   O(C)c1ncc(N)cn1
InChI:   InChI=1/C5H7N3O/c1-9-5-7-2-4(6)3-8-5/h2-3H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.131 g/mol  logS: -0.66074  SlogP: 0.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165224  Sterimol/B1: 2.37503  Sterimol/B2: 2.37507  Sterimol/B3: 3.43425
  Sterimol/B4: 3.6884  Sterimol/L: 10.6905 
 
 Surface and Volume Properties
  Accessible surface: 294.287  Positive charged surface: 250.479  Negative charged surface: 43.8076  Volume: 118.125
  Hydrophobic surface: 186.112  Hydrophilic surface: 108.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.