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PUBCHEM-ZINC05134802

 MMsINC code: MMs03209775
Type: Neutral
Formula: C7H10N2O2
SMILES:   o1nc(O)c2c1CCCNC2
InChI:   InChI=1/C7H10N2O2/c10-7-5-4-8-3-1-2-6(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)=29.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -0.2596  SlogP: 0.68237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189627  Sterimol/B1: 2.4514  Sterimol/B2: 3.49745  Sterimol/B3: 3.7374
  Sterimol/B4: 4.10752  Sterimol/L: 9.61626 
 
 Surface and Volume Properties
  Accessible surface: 314.516  Positive charged surface: 222.861  Negative charged surface: 91.6551  Volume: 139.125
  Hydrophobic surface: 183.449  Hydrophilic surface: 131.067
 
 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


MMs03209776
PUBCHEM-ZINC05134802