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OAKWOOD-ZINC02598087

 MMsINC code: MMs02547259
Type: Ionized
Formula: C7H16N3O2+
SMILES:   OCC[NH+]1CCN(CC1)C(=O)N
InChI:   InChI=1/C7H15N3O2/c8-7(12)10-3-1-9(2-4-10)5-6-11/h11H,1-6H2,(H2,8,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: 0.57587  SlogP: -2.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124517  Sterimol/B1: 2.32745  Sterimol/B2: 3.14073  Sterimol/B3: 3.41382
  Sterimol/B4: 4.93986  Sterimol/L: 12.0027 
 
 Surface and Volume Properties
  Accessible surface: 371.794  Positive charged surface: 319.278  Negative charged surface: 52.5158  Volume: 173.125
  Hydrophobic surface: 203.751  Hydrophilic surface: 168.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02547258
OAKWOOD-ZINC02598087