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APOLLO-ZINC04277443

 MMsINC code: MMs00057687
Type: Neutral
Formula: C18H17N5P+
SMILES:   [P+](Cc1cc(cc(c1)C#N)C#N)(CCC#N)(CCC#N)CCC#N
InChI:   InChI=1/C18H17N5P/c19-4-1-7-24(8-2-5-20,9-3-6-21)15-18-11-16(13-22)10-17(12-18)14-23/h10-12H,1-3,7-9,15H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.343 g/mol  logS: -2.36899  SlogP: 3.95502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129659  Sterimol/B1: 2.93235  Sterimol/B2: 4.10319  Sterimol/B3: 5.61444
  Sterimol/B4: 8.0094  Sterimol/L: 14.7323 
 
 Surface and Volume Properties
  Accessible surface: 586.093  Positive charged surface: 291.958  Negative charged surface: 294.135  Volume: 335.75
  Hydrophobic surface: 204.181  Hydrophilic surface: 381.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.