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PUBCHEM-ZINC01102001

 MMsINC code: MMs02770439
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C(N)c1nc(N2CCCCC2)cnc1
InChI:   InChI=1/C10H14N4O/c11-10(15)8-6-12-7-9(13-8)14-4-2-1-3-5-14/h6-7H,1-5H2,(H2,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -0.26646  SlogP: 0.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590359  Sterimol/B1: 2.77364  Sterimol/B2: 3.02268  Sterimol/B3: 3.11008
  Sterimol/B4: 5.63871  Sterimol/L: 12.534 
 
 Surface and Volume Properties
  Accessible surface: 400.612  Positive charged surface: 314.13  Negative charged surface: 86.4823  Volume: 196.625
  Hydrophobic surface: 257.136  Hydrophilic surface: 143.476
 
 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.