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ASINEX-ZINC04852556

 MMsINC code: MMs00382550
Type: Neutral
Formula: C24H17N3O4
SMILES:   O=C1N(NC(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C24H17N3O4/c28-23-21-19-15-5-1-3-7-17(15)20(18-8-4-2-6-16(18)19)22(21)24(29)26(25-23)13-9-11-14(12-10-13)27(30)31/h1-12,19-22H,(H,25,28)/t19-,20+,21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=163.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.417 g/mol  logS: -5.87016  SlogP: 3.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156761  Sterimol/B1: 2.34827  Sterimol/B2: 4.39224  Sterimol/B3: 4.6595
  Sterimol/B4: 8.71355  Sterimol/L: 16.1928 
 
 Surface and Volume Properties
  Accessible surface: 624.321  Positive charged surface: 304.918  Negative charged surface: 319.403  Volume: 364.125
  Hydrophobic surface: 458.976  Hydrophilic surface: 165.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.