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IBS-ZINC04812654

 MMsINC code: MMs01896210
Type: Neutral
Formula: C21H18N4O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccccc1)c1ccc(cc1)C#N
InChI:   InChI=1/C21H18N4O2/c22-13-14-7-9-16(10-8-14)25-20(26)17-18(15-5-2-1-3-6-15)23-11-4-12-24(23)19(17)21(25)27/h1-3,5-10,17-19H,4,11-12H2/t17-,18+,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -3.82571  SlogP: 2.18938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825625  Sterimol/B1: 2.24146  Sterimol/B2: 2.64162  Sterimol/B3: 5.17012
  Sterimol/B4: 8.59428  Sterimol/L: 16.6477 
 
 Surface and Volume Properties
  Accessible surface: 577.207  Positive charged surface: 334.062  Negative charged surface: 243.145  Volume: 334
  Hydrophobic surface: 432.303  Hydrophilic surface: 144.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.