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NCID-ZINC01588339

 MMsINC code: MMs02243910
Type: Neutral
Formula: C12H14N4
SMILES:   [nH]1nc(cc1-c1[nH]nc(c1)C1CC1)C1CC1
InChI:   InChI=1/C12H14N4/c1-2-7(1)9-5-11(15-13-9)12-6-10(14-16-12)8-3-4-8/h5-8H,1-4H2,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=47.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.272 g/mol  logS: -1.85072  SlogP: 2.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380463  Sterimol/B1: 2.24654  Sterimol/B2: 3.53364  Sterimol/B3: 3.72669
  Sterimol/B4: 4.10844  Sterimol/L: 15.0541 
 
 Surface and Volume Properties
  Accessible surface: 450.913  Positive charged surface: 268.782  Negative charged surface: 182.13  Volume: 219.75
  Hydrophobic surface: 255.311  Hydrophilic surface: 195.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.