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CHEMBLOCK-ZINC00112615

 MMsINC code: MMs00499749
Type: Neutral
Formula: C11H12N4O2
SMILES:   OC(=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)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.2605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -0.81116  SlogP: 1.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198905  Sterimol/B1: 2.65686  Sterimol/B2: 3.50884  Sterimol/B3: 3.82603
  Sterimol/B4: 6.52306  Sterimol/L: 12.8459 
 
 Surface and Volume Properties
  Accessible surface: 426.88  Positive charged surface: 234.32  Negative charged surface: 158.883  Volume: 214.125
  Hydrophobic surface: 297.758  Hydrophilic surface: 129.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00499750
CHEMBLOCK-ZINC00112615