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APOLLO-ZINC02525533

 MMsINC code: MMs00052669
Type: Neutral
Formula: C7H10N2O2
SMILES:   O(C(=O)c1[nH]ccc1N)CC
InChI:   InChI=1/C7H10N2O2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.00438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.41084  SlogP: 0.7736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01966  Sterimol/B1: 2.37572  Sterimol/B2: 2.37681  Sterimol/B3: 3.71932
  Sterimol/B4: 4.26199  Sterimol/L: 11.9822 
 
 Surface and Volume Properties
  Accessible surface: 352.357  Positive charged surface: 242.393  Negative charged surface: 109.964  Volume: 149
  Hydrophobic surface: 182.455  Hydrophilic surface: 169.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.