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IBS-ZINC01240115

 MMsINC code: MMs01763027
Type: Neutral
Formula: C20H18N6O
SMILES:   O=C(NNc1ncnc2n(ncc12)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H18N6O/c1-14-7-9-16(10-8-14)20(27)25-24-18-17-11-23-26(19(17)22-13-21-18)12-15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,25,27)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=99.5349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.405 g/mol  logS: -5.44933  SlogP: 3.20632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417692  Sterimol/B1: 3.33561  Sterimol/B2: 3.9439  Sterimol/B3: 4.12789
  Sterimol/B4: 5.65863  Sterimol/L: 19.7199 
 
 Surface and Volume Properties
  Accessible surface: 642.269  Positive charged surface: 396.959  Negative charged surface: 239.403  Volume: 343.875
  Hydrophobic surface: 500.248  Hydrophilic surface: 142.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.