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ASINEX-ZINC01330730

 MMsINC code: MMs00237398
Type: Neutral
Formula: C18H15N5O2
SMILES:   O(C)c1ccc(-n2ncc3c2N=CN(Cc2ncccc2)C3=O)cc1
InChI:   InChI=1/C18H15N5O2/c1-25-15-7-5-14(6-8-15)23-17-16(10-21-23)18(24)22(12-20-17)11-13-4-2-3-9-19-13/h2-10,12H,11H2,1H3

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Potential Energy
Epot(MMFF94)=90.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.351 g/mol  logS: -3.15997  SlogP: 2.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770117  Sterimol/B1: 2.70447  Sterimol/B2: 3.78089  Sterimol/B3: 4.11819
  Sterimol/B4: 7.62662  Sterimol/L: 17.0709 
 
 Surface and Volume Properties
  Accessible surface: 580.909  Positive charged surface: 387.812  Negative charged surface: 193.097  Volume: 310.625
  Hydrophobic surface: 485.473  Hydrophilic surface: 95.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.