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PUBCHEM-ZINC05502076

 MMsINC code: MMs03289283
Type: Neutral
Formula: C17H22N6O3
SMILES:   O(C(=O)C(NC(=O)c1[nH]cnc1N=NN(C)C)Cc1ccccc1)CC
InChI:   InChI=1/C17H22N6O3/c1-4-26-17(25)13(10-12-8-6-5-7-9-12)20-16(24)14-15(19-11-18-14)21-22-23(2)3/h5-9,11,13H,4,10H2,1-3H3,(H,18,19)(H,20,24)/b22-21-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.402 g/mol  logS: -3.00597  SlogP: 1.87417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160535  Sterimol/B1: 2.62462  Sterimol/B2: 3.19099  Sterimol/B3: 6.05059
  Sterimol/B4: 8.86098  Sterimol/L: 16.3826 
 
 Surface and Volume Properties
  Accessible surface: 632.48  Positive charged surface: 436.895  Negative charged surface: 195.585  Volume: 340.625
  Hydrophobic surface: 513.236  Hydrophilic surface: 119.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.