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PUBCHEM-ZINC05387772

 MMsINC code: MMs03255444
Type: Neutral
Formula: C12H19N3O
SMILES:   O=C(NCCCn1ccnc1)C1CCCC1
InChI:   InChI=1/C12H19N3O/c16-12(11-4-1-2-5-11)14-6-3-8-15-9-7-13-10-15/h7,9-11H,1-6,8H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -1.59675  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515472  Sterimol/B1: 2.39858  Sterimol/B2: 2.78187  Sterimol/B3: 4.21118
  Sterimol/B4: 4.43912  Sterimol/L: 16.009 
 
 Surface and Volume Properties
  Accessible surface: 485.366  Positive charged surface: 386.134  Negative charged surface: 99.2326  Volume: 232.5
  Hydrophobic surface: 408.021  Hydrophilic surface: 77.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.