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PUBCHEM-ZINC02584149

 MMsINC code: MMs02904523
Type: Neutral
Formula: C10H15N3O2
SMILES:   O1CCN(CC1)c1nc(ncc1OC)C
InChI:   InChI=1/C10H15N3O2/c1-8-11-7-9(14-2)10(12-8)13-3-5-15-6-4-13/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.86056  SlogP: 0.63022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831691  Sterimol/B1: 2.18031  Sterimol/B2: 2.94442  Sterimol/B3: 3.2315
  Sterimol/B4: 8.47921  Sterimol/L: 10.8138 
 
 Surface and Volume Properties
  Accessible surface: 419.111  Positive charged surface: 362.87  Negative charged surface: 56.2415  Volume: 201.875
  Hydrophobic surface: 362.154  Hydrophilic surface: 56.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.