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ENAMINE-ZINC00266106

 MMsINC code: MMs01227891
Type: Neutral
Formula: C11H10N4O2
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=91.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.227 g/mol  logS: -2.39689  SlogP: 1.11182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648241  Sterimol/B1: 2.87537  Sterimol/B2: 3.29079  Sterimol/B3: 4.47566
  Sterimol/B4: 6.62072  Sterimol/L: 12.266 
 
 Surface and Volume Properties
  Accessible surface: 435.259  Positive charged surface: 250.276  Negative charged surface: 184.983  Volume: 206
  Hydrophobic surface: 278.119  Hydrophilic surface: 157.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01227892
ENAMINE-ZINC00266106