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ASINEX-ZINC06674427

 MMsINC code: MMs00441996
Type: Ionized
Formula: C17H15N4O3-
SMILES:   O=C/1N(N=C(C)\C\1=C/c1cnn(C)c1C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H16N4O3/c1-10-15(8-13-9-18-20(3)11(13)2)16(22)21(19-10)14-6-4-12(5-7-14)17(23)24/h4-9H,1-3H3,(H,23,24)/p-1/b15-8+

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Potential Energy
Epot(MMFF94)=74.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.332 g/mol  logS: -3.33182  SlogP: 1.25732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371986  Sterimol/B1: 2.24582  Sterimol/B2: 2.42076  Sterimol/B3: 5.10187
  Sterimol/B4: 6.17293  Sterimol/L: 18.3676 
 
 Surface and Volume Properties
  Accessible surface: 563.273  Positive charged surface: 328.038  Negative charged surface: 235.235  Volume: 301.625
  Hydrophobic surface: 397.009  Hydrophilic surface: 166.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00441995
ASINEX-ZINC06674427