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ENAMINE-ZINC03888572

 MMsINC code: MMs01529655
Type: Ionized
Formula: C12H17N4+
SMILES:   [NH2+]1CCN(CC1)Cc1nc2n(c1)C=CC=C2
InChI:   InChI=1/C12H16N4/c1-2-6-16-10-11(14-12(16)3-1)9-15-7-4-13-5-8-15/h1-3,6,10,13H,4-5,7-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.296 g/mol  logS: -0.53148  SlogP: 0.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107858  Sterimol/B1: 2.65802  Sterimol/B2: 3.14223  Sterimol/B3: 4.35498
  Sterimol/B4: 4.67949  Sterimol/L: 13.8766 
 
 Surface and Volume Properties
  Accessible surface: 453.447  Positive charged surface: 345.039  Negative charged surface: 108.408  Volume: 224.125
  Hydrophobic surface: 360.798  Hydrophilic surface: 92.649
 
 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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Parent related molecule:


MMs01529653
ENAMINE-ZINC03888572