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NCID-ZINC01605925

 MMsINC code: MMs02258054
Type: Neutral
Formula: C9H11N4+
SMILES:   [NH2+]=C(Nc1ccc(cc1)C)NC#N
InChI:   InChI=1/C9H10N4/c1-7-2-4-8(5-3-7)13-9(11)12-6-10/h2-5H,1H3,(H3,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.215 g/mol  logS: -2.51181  SlogP: -0.407296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312489  Sterimol/B1: 2.48163  Sterimol/B2: 2.58769  Sterimol/B3: 3.68412
  Sterimol/B4: 3.90601  Sterimol/L: 13.8982 
 
 Surface and Volume Properties
  Accessible surface: 394.231  Positive charged surface: 250.839  Negative charged surface: 143.393  Volume: 179.625
  Hydrophobic surface: 210.486  Hydrophilic surface: 183.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02258055
NCID-ZINC01605925