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ASINEX-ZINC04084707

 MMsINC code: MMs00302294
Type: Ionized
Formula: C16H15N2O2-
SMILES:   O=C([O-])C12CCC(c3nc4c(nc13)cccc4)C2(C)C
InChI:   InChI=1/C16H16N2O2/c1-15(2)9-7-8-16(15,14(19)20)13-12(9)17-10-5-3-4-6-11(10)18-13/h3-6,9H,7-8H2,1-2H3,(H,19,20)/p-1/t9-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.308 g/mol  logS: -2.87338  SlogP: 1.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18642  Sterimol/B1: 3.62877  Sterimol/B2: 3.6529  Sterimol/B3: 4.41107
  Sterimol/B4: 5.32369  Sterimol/L: 12.7937 
 
 Surface and Volume Properties
  Accessible surface: 456.393  Positive charged surface: 264.508  Negative charged surface: 191.885  Volume: 253.875
  Hydrophobic surface: 327.378  Hydrophilic surface: 129.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00302293
ASINEX-ZINC04084707