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ASINEX-ZINC04945654

 MMsINC code: MMs00410701
Type: Neutral
Formula: C13H13N4+
SMILES:   [nH+]1c2n(cc1-c1cc(N)c(cc1)C)C=CC=N2
InChI:   InChI=1/C13H12N4/c1-9-3-4-10(7-11(9)14)12-8-17-6-2-5-15-13(17)16-12/h2-8H,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.275 g/mol  logS: -3.31524  SlogP: 2.04642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142153  Sterimol/B1: 2.31544  Sterimol/B2: 2.55541  Sterimol/B3: 3.4571
  Sterimol/B4: 4.71359  Sterimol/L: 14.701 
 
 Surface and Volume Properties
  Accessible surface: 449.02  Positive charged surface: 328.887  Negative charged surface: 120.132  Volume: 223
  Hydrophobic surface: 276.372  Hydrophilic surface: 172.648
 
 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


MMs00410702
ASINEX-ZINC04945654