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ENAMINE-ZINC03324658

 MMsINC code: MMs01372337
Type: Neutral
Formula: C15H17N5O3
SMILES:   o1nc(C)c(Cn2nc(nn2)-c2cc(OC)c(OC)cc2)c1C
InChI:   InChI=1/C15H17N5O3/c1-9-12(10(2)23-18-9)8-20-17-15(16-19-20)11-5-6-13(21-3)14(7-11)22-4/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.333 g/mol  logS: -3.05692  SlogP: 2.27684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441632  Sterimol/B1: 3.29943  Sterimol/B2: 3.45225  Sterimol/B3: 3.79048
  Sterimol/B4: 7.05229  Sterimol/L: 15.9435 
 
 Surface and Volume Properties
  Accessible surface: 560.159  Positive charged surface: 368.176  Negative charged surface: 191.983  Volume: 292
  Hydrophobic surface: 451.789  Hydrophilic surface: 108.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.