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ENAMINE-ZINC02719611

 MMsINC code: MMs01286258
Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2ncnc(NC(C)c3ccccc3)c2nc1
InChI:   InChI=1/C13H13N5/c1-9(10-5-3-2-4-6-10)18-13-11-12(15-7-14-11)16-8-17-13/h2-9H,1H3,(H2,14,15,16,17,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -3.67477  SlogP: 2.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829821  Sterimol/B1: 2.24344  Sterimol/B2: 3.05968  Sterimol/B3: 4.84177
  Sterimol/B4: 6.2503  Sterimol/L: 13.9318 
 
 Surface and Volume Properties
  Accessible surface: 469.483  Positive charged surface: 328.03  Negative charged surface: 141.453  Volume: 232.125
  Hydrophobic surface: 330.701  Hydrophilic surface: 138.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01286257
ENAMINE-ZINC02719611