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IBS-ZINC05344137

 MMsINC code: MMs01940923
Type: Neutral
Formula: C12H12N4O
SMILES:   o1cccc1CNc1nccc2n(cnc12)C
InChI:   InChI=1/C12H12N4O/c1-16-8-15-11-10(16)4-5-13-12(11)14-7-9-3-2-6-17-9/h2-6,8H,7H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=40.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.06764  SlogP: 2.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367965  Sterimol/B1: 3.06201  Sterimol/B2: 3.43189  Sterimol/B3: 3.64885
  Sterimol/B4: 5.80166  Sterimol/L: 14.4836 
 
 Surface and Volume Properties
  Accessible surface: 457.328  Positive charged surface: 322.048  Negative charged surface: 135.28  Volume: 219.5
  Hydrophobic surface: 385.72  Hydrophilic surface: 71.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.