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PUBCHEM-ZINC00348093

 MMsINC code: MMs02660806
Type: Neutral
Formula: C11H16N4O
SMILES:   O=C(N)c1nc(N2CCCCCC2)cnc1
InChI:   InChI=1/C11H16N4O/c12-11(16)9-7-13-8-10(14-9)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H2,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -0.46823  SlogP: 0.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641557  Sterimol/B1: 2.7237  Sterimol/B2: 2.81829  Sterimol/B3: 3.46415
  Sterimol/B4: 5.99694  Sterimol/L: 12.9675 
 
 Surface and Volume Properties
  Accessible surface: 415.285  Positive charged surface: 323.14  Negative charged surface: 92.1452  Volume: 213.125
  Hydrophobic surface: 272.885  Hydrophilic surface: 142.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.