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NANOSIN-ZINC00244600

 MMsINC code: MMs02191324
Type: Neutral
Formula: C15H14N2O3
SMILES:   OC(C\N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H14N2O3/c18-15(13-4-2-1-3-5-13)11-16-10-12-6-8-14(9-7-12)17(19)20/h1-10,15,18H,11H2/b16-10+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.84135  SlogP: 2.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248721  Sterimol/B1: 2.91597  Sterimol/B2: 2.92876  Sterimol/B3: 3.39468
  Sterimol/B4: 4.2456  Sterimol/L: 17.8521 
 
 Surface and Volume Properties
  Accessible surface: 514.634  Positive charged surface: 260.567  Negative charged surface: 254.068  Volume: 257.375
  Hydrophobic surface: 373.5  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.