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PUBCHEM-ZINC06488517

 MMsINC code: MMs03763258
Type: Ionized
Formula: C11H14N3O3-
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)/p-1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=93.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -0.43594  SlogP: -0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127002  Sterimol/B1: 2.33157  Sterimol/B2: 3.45229  Sterimol/B3: 3.52263
  Sterimol/B4: 6.62928  Sterimol/L: 12.2123 
 
 Surface and Volume Properties
  Accessible surface: 439.892  Positive charged surface: 303.71  Negative charged surface: 136.182  Volume: 220.5
  Hydrophobic surface: 261.424  Hydrophilic surface: 178.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03763257
PUBCHEM-ZINC06488517