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APOLLO-ZINC04206640

 MMsINC code: MMs00056883
Type: Ionized
Formula: C7H11N2O3-
SMILES:   O=C([O-])C1CCN(CC1)C(=O)N
InChI:   InChI=1/C7H12N2O3/c8-7(12)9-3-1-5(2-4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-15.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.176 g/mol  logS: -0.16948  SlogP: -1.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146159  Sterimol/B1: 2.60928  Sterimol/B2: 2.75752  Sterimol/B3: 3.42062
  Sterimol/B4: 4.92129  Sterimol/L: 10.7773 
 
 Surface and Volume Properties
  Accessible surface: 344.025  Positive charged surface: 229.929  Negative charged surface: 114.096  Volume: 153.75
  Hydrophobic surface: 154.808  Hydrophilic surface: 189.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00056882
APOLLO-ZINC04206640