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ACROSORGANICS-ZINC00156390

 MMsINC code: MMs00005410
Type: Neutral
Formula: C7H10N3+
SMILES:   [NH2+]=C(N)c1ccc(N)cc1
InChI:   InChI=1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -1.53425  SlogP: -1.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542075  Sterimol/B1: 2.51708  Sterimol/B2: 2.52104  Sterimol/B3: 3.56833
  Sterimol/B4: 3.56875  Sterimol/L: 10.5876 
 
 Surface and Volume Properties
  Accessible surface: 333.009  Positive charged surface: 240.083  Negative charged surface: 92.9259  Volume: 140
  Hydrophobic surface: 144.079  Hydrophilic surface: 188.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00005411
ACROSORGANICS-ZINC00156390