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KEYORGANICS-ZINC01394232

 MMsINC code: MMs02101984
Type: Neutral
Formula: C12H12N4O
SMILES:   O(CC)c1ccccc1-n1cnc(C#N)c1N
InChI:   InChI=1/C12H12N4O/c1-2-17-11-6-4-3-5-10(11)16-8-15-9(7-13)12(16)14/h3-6,8H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.62055  SlogP: 1.72488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167003  Sterimol/B1: 2.23447  Sterimol/B2: 3.41222  Sterimol/B3: 3.98001
  Sterimol/B4: 8.82607  Sterimol/L: 12.622 
 
 Surface and Volume Properties
  Accessible surface: 448.479  Positive charged surface: 282.155  Negative charged surface: 166.324  Volume: 222.5
  Hydrophobic surface: 277.091  Hydrophilic surface: 171.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.