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CHEMSTAR-ZINC00115146

 MMsINC code: MMs01072958
Type: Neutral
Formula: C15H13N3O4
SMILES:   OC(C(=O)N\N=C\c1ccccc1[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C15H13N3O4/c19-14(11-6-2-1-3-7-11)15(20)17-16-10-12-8-4-5-9-13(12)18(21)22/h1-10,14,19H,(H,17,20)/b16-10+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=117.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.12584  SlogP: 1.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723538  Sterimol/B1: 2.81158  Sterimol/B2: 3.43659  Sterimol/B3: 5.00794
  Sterimol/B4: 6.02673  Sterimol/L: 14.9249 
 
 Surface and Volume Properties
  Accessible surface: 533.903  Positive charged surface: 254.281  Negative charged surface: 279.623  Volume: 267.75
  Hydrophobic surface: 351.243  Hydrophilic surface: 182.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.