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IFLAB-ZINC04165746

 MMsINC code: MMs02023958
Type: Neutral
Formula: C18H15N5O3
SMILES:   o1cccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C18H15N5O3/c24-16(19-9-14-7-4-8-26-14)11-22-12-20-17-15(18(22)25)10-21-23(17)13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,24)

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Potential Energy
Epot(MMFF94)=71.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -4.13895  SlogP: 2.1637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375233  Sterimol/B1: 2.68486  Sterimol/B2: 2.99075  Sterimol/B3: 3.96523
  Sterimol/B4: 6.94676  Sterimol/L: 19.8598 
 
 Surface and Volume Properties
  Accessible surface: 608.698  Positive charged surface: 348.268  Negative charged surface: 260.43  Volume: 320.125
  Hydrophobic surface: 469.093  Hydrophilic surface: 139.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.