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SPECS-ZINC04186689

 MMsINC code: MMs03938003
Type: Ionized
Formula: C13H13N4O2-
SMILES:   O=C([O-])c1ccc(N=Nc2c(n(nc2C)C)C)cc1
InChI:   InChI=1/C13H14N4O2/c1-8-12(9(2)17(3)16-8)15-14-11-6-4-10(5-7-11)13(18)19/h4-7H,1-3H3,(H,18,19)/p-1/b15-14+

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Potential Energy
Epot(MMFF94)=42.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.273 g/mol  logS: -2.46436  SlogP: 2.17504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186529  Sterimol/B1: 2.2964  Sterimol/B2: 2.5615  Sterimol/B3: 2.78761
  Sterimol/B4: 6.94945  Sterimol/L: 15.852 
 
 Surface and Volume Properties
  Accessible surface: 491.553  Positive charged surface: 277.619  Negative charged surface: 213.934  Volume: 243
  Hydrophobic surface: 378.208  Hydrophilic surface: 113.345
 
 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:


MMs03938002
SPECS-ZINC04186689