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KEYORGANICS-ZINC04072995

 MMsINC code: MMs02121053
Type: Ionized
Formula: C17H17N4O2-
SMILES:   O=C([O-])c1cnc2n(ncc2c1N(Cc1ccccc1)CC)C
InChI:   InChI=1/C17H18N4O2/c1-3-21(11-12-7-5-4-6-8-12)15-13-10-19-20(2)16(13)18-9-14(15)17(22)23/h4-10H,3,11H2,1-2H3,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.349 g/mol  logS: -3.7929  SlogP: 1.9839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109894  Sterimol/B1: 2.38401  Sterimol/B2: 4.11854  Sterimol/B3: 4.90374
  Sterimol/B4: 5.69391  Sterimol/L: 15.6777 
 
 Surface and Volume Properties
  Accessible surface: 522.716  Positive charged surface: 343.251  Negative charged surface: 176.047  Volume: 298.5
  Hydrophobic surface: 405.432  Hydrophilic surface: 117.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02121052
KEYORGANICS-ZINC04072995