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ASINEX-ZINC00065276

 MMsINC code: MMs00068012
Type: Ionized
Formula: C13H10N5O2-
SMILES:   O=C([O-])c1ccc(Nc2ncnc3n(ncc23)C)cc1
InChI:   InChI=1/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)/p-1

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Potential Energy
Epot(MMFF94)=44.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.256 g/mol  logS: -3.3904  SlogP: 0.8296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833507  Sterimol/B1: 2.42014  Sterimol/B2: 2.44374  Sterimol/B3: 4.29239
  Sterimol/B4: 4.5746  Sterimol/L: 16.1842 
 
 Surface and Volume Properties
  Accessible surface: 474.087  Positive charged surface: 301.935  Negative charged surface: 166.502  Volume: 239.375
  Hydrophobic surface: 299.466  Hydrophilic surface: 174.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00068011
ASINEX-ZINC00065276