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ACROSORGANICS-ZINC00164000

 MMsINC code: MMs00006104
Type: Tautomer
Formula: C5H7N3
SMILES:   n1cc(N)c(N)cc1
InChI:   InChI=1/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: 0.4315  SlogP: 0.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.72498e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09914  Sterimol/B3: 3.2605
  Sterimol/B4: 4.93249  Sterimol/L: 8.62445 
 
 Surface and Volume Properties
  Accessible surface: 269.044  Positive charged surface: 211.826  Negative charged surface: 57.2183  Volume: 107
  Hydrophobic surface: 144.78  Hydrophilic surface: 124.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00006103
ACROSORGANICS-ZINC00164000