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PUBCHEM-ZINC05932827

 MMsINC code: MMs03450776
Type: Neutral
Formula: C11H14N4O2
SMILES:   O1C(CCC1n1c2ncnc(N)c2cc1)CO
InChI:   InChI=1/C11H14N4O2/c12-10-8-3-4-15(11(8)14-6-13-10)9-2-1-7(5-16)17-9/h3-4,6-7,9,16H,1-2,5H2,(H2,12,13,14)/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -2.11406  SlogP: 0.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644116  Sterimol/B1: 2.47014  Sterimol/B2: 3.08536  Sterimol/B3: 3.46146
  Sterimol/B4: 6.13457  Sterimol/L: 13.7342 
 
 Surface and Volume Properties
  Accessible surface: 442.6  Positive charged surface: 327.152  Negative charged surface: 110.435  Volume: 216.625
  Hydrophobic surface: 236.932  Hydrophilic surface: 205.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.