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ENAMINE-ZINC00266106

 MMsINC code: MMs01227892
Type: Ionized
Formula: C11H9N4O2-
SMILES:   O=C([O-])CN1c2c(-n3nc(nc13)C)cccc2
InChI:   InChI=1/C11H10N4O2/c1-7-12-11-14(6-10(16)17)8-4-2-3-5-9(8)15(11)13-7/h2-5H,6H2,1H3,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=87.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.219 g/mol  logS: -2.65734  SlogP: -0.22288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480975  Sterimol/B1: 2.8989  Sterimol/B2: 3.50421  Sterimol/B3: 4.60057
  Sterimol/B4: 5.531  Sterimol/L: 12.0141 
 
 Surface and Volume Properties
  Accessible surface: 417.795  Positive charged surface: 218.564  Negative charged surface: 199.231  Volume: 201.5
  Hydrophobic surface: 280.489  Hydrophilic surface: 137.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01227891
ENAMINE-ZINC00266106