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CHEMBLOCK-ZINC04626580

 MMsINC code: MMs00566692
Type: Neutral
Formula: C17H14N4O2
SMILES:   O(C)c1cc(ccc1)-c1n[nH]c2c1C(NC2=O)c1cccnc1
InChI:   InChI=1/C17H14N4O2/c1-23-12-6-2-4-10(8-12)15-13-14(11-5-3-7-18-9-11)19-17(22)16(13)21-20-15/h2-9,14H,1H3,(H,19,22)(H,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=82.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -3.19769  SlogP: 2.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137341  Sterimol/B1: 2.85854  Sterimol/B2: 4.88484  Sterimol/B3: 5.22981
  Sterimol/B4: 5.91874  Sterimol/L: 14.3749 
 
 Surface and Volume Properties
  Accessible surface: 515.79  Positive charged surface: 344.99  Negative charged surface: 170.799  Volume: 282.375
  Hydrophobic surface: 342.427  Hydrophilic surface: 173.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.