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PUBCHEM-ZINC06495152

 MMsINC code: MMs03767773
Type: Neutral
Formula: C11H15N3O3
SMILES:   O1C(CN(CC1C)c1nc(cnc1)C(O)=O)C
InChI:   InChI=1/C11H15N3O3/c1-7-5-14(6-8(2)17-7)10-4-12-3-9(13-10)11(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=127.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -0.17549  SlogP: 0.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119764  Sterimol/B1: 2.01259  Sterimol/B2: 2.24813  Sterimol/B3: 4.78157
  Sterimol/B4: 6.01082  Sterimol/L: 13.2578 
 
 Surface and Volume Properties
  Accessible surface: 441.421  Positive charged surface: 325.679  Negative charged surface: 115.742  Volume: 221.125
  Hydrophobic surface: 250.658  Hydrophilic surface: 190.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03767774
PUBCHEM-ZINC06495152