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NCID-ZINC04995387

 MMsINC code: MMs02426093
Type: Neutral
Formula: C7H10N3+
SMILES:   [NH2+]=C(NN)c1ccccc1
InChI:   InChI=1/C7H9N3/c8-7(10-9)6-4-2-1-3-5-6/h1-5H,9H2,(H2,8,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -1.7933  SlogP: -1.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069621  Sterimol/B1: 2.48749  Sterimol/B2: 2.57574  Sterimol/B3: 3.28615
  Sterimol/B4: 4.07168  Sterimol/L: 10.9718 
 
 Surface and Volume Properties
  Accessible surface: 331.35  Positive charged surface: 219.684  Negative charged surface: 111.666  Volume: 142
  Hydrophobic surface: 186.115  Hydrophilic surface: 145.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.