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COMGENEX-ZINC06775434

 MMsINC code: MMs01207586
Type: Neutral
Formula: C15H19N4+
SMILES:   [NH2+]1CCN(CC1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C15H18N4/c1-2-4-13-12(3-1)15(19-9-7-16-8-10-19)18-14(17-13)11-5-6-11/h1-4,11,16H,5-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.345 g/mol  logS: -2.55827  SlogP: 0.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988271  Sterimol/B1: 2.83547  Sterimol/B2: 3.14673  Sterimol/B3: 3.59353
  Sterimol/B4: 8.91846  Sterimol/L: 13.229 
 
 Surface and Volume Properties
  Accessible surface: 499.527  Positive charged surface: 381.265  Negative charged surface: 114.625  Volume: 265.125
  Hydrophobic surface: 369.014  Hydrophilic surface: 130.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01207587
COMGENEX-ZINC06775434