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CHEMBLOCK-ZINC00112618

 MMsINC code: MMs00499752
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6752 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: 0.213086  Sterimol/B1: 2.65856  Sterimol/B2: 3.40277  Sterimol/B3: 3.68569
  Sterimol/B4: 5.85225  Sterimol/L: 12.9153 
 
 Surface and Volume Properties
  Accessible surface: 433.203  Positive charged surface: 203.444  Negative charged surface: 195.999  Volume: 214.625
  Hydrophobic surface: 296.239  Hydrophilic surface: 136.964
 
 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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MMs00499751
CHEMBLOCK-ZINC00112618