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PUBCHEM-ZINC05134222

 MMsINC code: MMs03209167
Type: Neutral
Formula: C7H10N2O2
SMILES:   o1nc(O)c2CCNCCc12
InChI:   InChI=1/C7H10N2O2/c10-7-5-1-3-8-4-2-6(5)11-9-7/h8H,1-4H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.1193  SlogP: 0.06834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18743  Sterimol/B1: 2.45226  Sterimol/B2: 3.03834  Sterimol/B3: 3.78559
  Sterimol/B4: 5.14433  Sterimol/L: 9.64922 
 
 Surface and Volume Properties
  Accessible surface: 318.128  Positive charged surface: 238.715  Negative charged surface: 79.414  Volume: 140.625
  Hydrophobic surface: 197.081  Hydrophilic surface: 121.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03209168
PUBCHEM-ZINC05134222