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APOLLO-ZINC01390247

 MMsINC code: MMs00049174
Type: Neutral
Formula: C4H7N3
SMILES:   n1n(C)c(N)cc1
InChI:   InChI=1/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.121 g/mol  logS: 0.25293  SlogP: 0.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040661  Sterimol/B1: 2.09763  Sterimol/B2: 2.51306  Sterimol/B3: 2.8894
  Sterimol/B4: 4.63526  Sterimol/L: 7.95458 
 
 Surface and Volume Properties
  Accessible surface: 268.331  Positive charged surface: 202.781  Negative charged surface: 65.5497  Volume: 99.375
  Hydrophobic surface: 189.415  Hydrophilic surface: 78.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.