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IFLAB-ZINC04272448

 MMsINC code: MMs02033136
Type: Neutral
Formula: C20H19N7O
SMILES:   O=C(NCCc1n2N=C(NCc3cccnc3)C=Cc2nn1)c1ccccc1
InChI:   InChI=1/C20H19N7O/c28-20(16-6-2-1-3-7-16)22-12-10-19-25-24-18-9-8-17(26-27(18)19)23-14-15-5-4-11-21-13-15/h1-9,11,13H,10,12,14H2,(H,22,28)(H,23,26)

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Potential Energy
Epot(MMFF94)=62.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.42 g/mol  logS: -3.03377  SlogP: 1.89017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651376  Sterimol/B1: 3.4883  Sterimol/B2: 4.00931  Sterimol/B3: 4.24317
  Sterimol/B4: 9.21436  Sterimol/L: 17.0735 
 
 Surface and Volume Properties
  Accessible surface: 674.337  Positive charged surface: 416.28  Negative charged surface: 258.057  Volume: 354.875
  Hydrophobic surface: 535.14  Hydrophilic surface: 139.197
 
 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.