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ASINEX-ZINC00801210

 MMsINC code: MMs00170253
Type: Neutral
Formula: C17H12N4O2
SMILES:   o1cccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1ncccc1
InChI:   InChI=1/C17H12N4O2/c22-17(15-5-3-9-23-15)19-11-6-7-12-14(10-11)21-16(20-12)13-4-1-2-8-18-13/h1-10H,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=62.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -4.92246  SlogP: 3.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069386  Sterimol/B1: 2.48203  Sterimol/B2: 2.50075  Sterimol/B3: 2.71613
  Sterimol/B4: 6.16985  Sterimol/L: 19.6448 
 
 Surface and Volume Properties
  Accessible surface: 549.019  Positive charged surface: 313.924  Negative charged surface: 235.095  Volume: 279.125
  Hydrophobic surface: 440.3  Hydrophilic surface: 108.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.