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COMGENEX-ZINC04508202

 MMsINC code: MMs01143143
Type: Neutral
Formula: C11H17N4+
SMILES:   [NH+]1(CCN(\N=C/c2ccncc2)CC1)C
InChI:   InChI=1/C11H16N4/c1-14-6-8-15(9-7-14)13-10-11-2-4-12-5-3-11/h2-5,10H,6-9H2,1H3/p+1/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -0.02283  SlogP: -0.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107283  Sterimol/B1: 2.9572  Sterimol/B2: 3.13412  Sterimol/B3: 3.99842
  Sterimol/B4: 4.36005  Sterimol/L: 13.5297 
 
 Surface and Volume Properties
  Accessible surface: 432.486  Positive charged surface: 384.994  Negative charged surface: 47.4925  Volume: 218.5
  Hydrophobic surface: 346.209  Hydrophilic surface: 86.277
 
 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


MMs01143144
COMGENEX-ZINC04508202