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ASINEX-ZINC02376647

 MMsINC code: MMs00270494
Type: Neutral
Formula: C21H18N6O2
SMILES:   O=C1N2C(=NC=3N(Cc4cccnc4)C(=N)C(=CC1=3)C(=O)NCC=C)C=CC=C2
InChI:   InChI=1/C21H18N6O2/c1-2-8-24-20(28)15-11-16-19(25-17-7-3-4-10-26(17)21(16)29)27(18(15)22)13-14-6-5-9-23-12-14/h2-7,9-12,22H,1,8,13H2,(H,24,28)/b22-18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.415 g/mol  logS: -3.96234  SlogP: 1.90527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100546  Sterimol/B1: 3.1238  Sterimol/B2: 3.18309  Sterimol/B3: 4.67164
  Sterimol/B4: 8.04634  Sterimol/L: 17.6262 
 
 Surface and Volume Properties
  Accessible surface: 636.891  Positive charged surface: 382.339  Negative charged surface: 254.552  Volume: 361
  Hydrophobic surface: 426.138  Hydrophilic surface: 210.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.