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CHEMBLOCK-ZINC00112615

 MMsINC code: MMs00499750
Type: Ionized
Formula: C11H11N4O2-
SMILES:   O=C([O-])CC(Cn1nnnc1)c1ccccc1
InChI:   InChI=1/C11H12N4O2/c16-11(17)6-10(7-15-8-12-13-14-15)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.235 g/mol  logS: -1.07161  SlogP: -0.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205928  Sterimol/B1: 2.69272  Sterimol/B2: 3.5701  Sterimol/B3: 3.72345
  Sterimol/B4: 6.12678  Sterimol/L: 12.9532 
 
 Surface and Volume Properties
  Accessible surface: 432.503  Positive charged surface: 203.075  Negative charged surface: 194.534  Volume: 213.875
  Hydrophobic surface: 295.725  Hydrophilic surface: 136.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00499749
CHEMBLOCK-ZINC00112615