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ENAMINE-ZINC06584186

 MMsINC code: MMs01677613
Type: Neutral
Formula: C11H11N4+
SMILES:   [nH+]1c2c([nH]c1-c1cn[nH]c1C)cccc2
InChI:   InChI=1/C11H10N4/c1-7-8(6-12-15-7)11-13-9-4-2-3-5-10(9)14-11/h2-6H,1H3,(H,12,15)(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.237 g/mol  logS: -3.21528  SlogP: 1.68052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145964  Sterimol/B1: 2.2843  Sterimol/B2: 2.34079  Sterimol/B3: 2.70008
  Sterimol/B4: 6.07107  Sterimol/L: 12.8716 
 
 Surface and Volume Properties
  Accessible surface: 400.13  Positive charged surface: 259.466  Negative charged surface: 140.663  Volume: 194.125
  Hydrophobic surface: 278.372  Hydrophilic surface: 121.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01677614
ENAMINE-ZINC06584186