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NANOSIN-ZINC04257577

 MMsINC code: MMs02205444
Type: Neutral
Formula: C19H13N5O6
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(nc1)C(=O)Nc1ccccc1[N+](=O)[O
-]
InChI:   InChI=1/C19H13N5O6/c25-18(21-13-5-1-3-7-16(13)23(27)28)12-9-10-15(20-11-12)19(26)22-14-6-2-4-8-17(14)24(29)30/h1-11H,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=157.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.342 g/mol  logS: -5.8001  SlogP: 3.4026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155883  Sterimol/B1: 2.89941  Sterimol/B2: 3.59662  Sterimol/B3: 3.85963
  Sterimol/B4: 6.12517  Sterimol/L: 20.4091 
 
 Surface and Volume Properties
  Accessible surface: 621.351  Positive charged surface: 286.211  Negative charged surface: 335.14  Volume: 338.25
  Hydrophobic surface: 404.163  Hydrophilic surface: 217.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.