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CHEMDIV-ZINC06737241

 MMsINC code: MMs01005444
Type: Neutral
Formula: C13H13N3O3
SMILES:   O(C)c1ccccc1NC(=O)c1nccnc1CO
InChI:   InChI=1/C13H13N3O3/c1-19-11-5-3-2-4-9(11)16-13(18)12-10(8-17)14-6-7-15-12/h2-7,17H,8H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=113.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -0.96583  SlogP: 1.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492425  Sterimol/B1: 2.57949  Sterimol/B2: 2.90412  Sterimol/B3: 3.50785
  Sterimol/B4: 7.12135  Sterimol/L: 13.3112 
 
 Surface and Volume Properties
  Accessible surface: 485.053  Positive charged surface: 374.538  Negative charged surface: 110.515  Volume: 236.25
  Hydrophobic surface: 362.579  Hydrophilic surface: 122.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.