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ASINEX-ZINC00411483

 MMsINC code: MMs00129058
Type: Neutral
Formula: C17H15N5O3
SMILES:   O(C(=O)c1ccccc1NC(=O)Cn1nc(nn1)-c1ccccc1)C
InChI:   InChI=1/C17H15N5O3/c1-25-17(24)13-9-5-6-10-14(13)18-15(23)11-22-20-16(19-21-22)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=89.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.339 g/mol  logS: -4.29329  SlogP: 2.0318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749498  Sterimol/B1: 2.08574  Sterimol/B2: 3.45778  Sterimol/B3: 4.66945
  Sterimol/B4: 8.56552  Sterimol/L: 17.4535 
 
 Surface and Volume Properties
  Accessible surface: 603.098  Positive charged surface: 359.641  Negative charged surface: 243.457  Volume: 307.625
  Hydrophobic surface: 477.984  Hydrophilic surface: 125.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.