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NCID-ZINC01655122

 MMsINC code: MMs02293745
Type: Neutral
Formula: C12H15N7O2
SMILES:   O=C1NC=Nc2n(ncc12)Cc1nnn(c1)CCCCO
InChI:   InChI=1/C12H15N7O2/c20-4-2-1-3-18-6-9(16-17-18)7-19-11-10(5-15-19)12(21)14-8-13-11/h5-6,8,20H,1-4,7H2,(H,13,14,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.299 g/mol  logS: -0.70117  SlogP: 0.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461701  Sterimol/B1: 2.35111  Sterimol/B2: 2.54805  Sterimol/B3: 4.76185
  Sterimol/B4: 6.23862  Sterimol/L: 17.7672 
 
 Surface and Volume Properties
  Accessible surface: 536.058  Positive charged surface: 382.694  Negative charged surface: 153.364  Volume: 258.875
  Hydrophobic surface: 287.121  Hydrophilic surface: 248.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.