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ASINEX-ZINC00416152

 MMsINC code: MMs00131379
Type: Neutral
Formula: C12H13N3O3
SMILES:   OC(=O)Cn1c2c(nc1CC(=O)NC)cccc2
InChI:   InChI=1/C12H13N3O3/c1-13-11(16)6-10-14-8-4-2-3-5-9(8)15(10)7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=31.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.254 g/mol  logS: -1.73385  SlogP: 0.67577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104981  Sterimol/B1: 2.15887  Sterimol/B2: 3.73294  Sterimol/B3: 4.37208
  Sterimol/B4: 6.13061  Sterimol/L: 13.7395 
 
 Surface and Volume Properties
  Accessible surface: 454.722  Positive charged surface: 312.014  Negative charged surface: 142.708  Volume: 227.125
  Hydrophobic surface: 312.357  Hydrophilic surface: 142.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00131380
ASINEX-ZINC00416152