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COMGENEX-ZINC06704404

 MMsINC code: MMs01189040
Type: Tautomer
Formula: C11H16N4+2
SMILES:   [nH+]1ccn(C)c1C[NH2+]Cc1ncccc1
InChI:   InChI=1/C11H14N4/c1-15-7-6-14-11(15)9-12-8-10-4-2-3-5-13-10/h2-7,12H,8-9H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -0.06933  SlogP: 0.3898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049103  Sterimol/B1: 2.47267  Sterimol/B2: 2.60869  Sterimol/B3: 2.91276
  Sterimol/B4: 5.95061  Sterimol/L: 13.7663 
 
 Surface and Volume Properties
  Accessible surface: 428.778  Positive charged surface: 370.815  Negative charged surface: 57.9632  Volume: 214.625
  Hydrophobic surface: 289.503  Hydrophilic surface: 139.275
 
 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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Parent related molecule:


MMs01189039
COMGENEX-ZINC06704404