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PEAKDALE-ZINC01496885

 MMsINC code: MMs02610162
Type: Tautomer
Formula: C12H12N4
SMILES:   [nH]1nc(cc1)-c1n2C=C(C=Cc2nc1C)C
InChI:   InChI=1/C12H12N4/c1-8-3-4-11-14-9(2)12(16(11)7-8)10-5-6-13-15-10/h3-7H,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -1.74608  SlogP: 2.46922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236994  Sterimol/B1: 2.39663  Sterimol/B2: 2.70291  Sterimol/B3: 3.48008
  Sterimol/B4: 6.59147  Sterimol/L: 11.9904 
 
 Surface and Volume Properties
  Accessible surface: 423.385  Positive charged surface: 242.579  Negative charged surface: 180.806  Volume: 211.125
  Hydrophobic surface: 322.739  Hydrophilic surface: 100.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs02610161
PEAKDALE-ZINC01496885