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ANALYTICONDISCOVERY-ZINC04236249

 MMsINC code: MMs00032055
Type: Neutral
Formula: C21H20N6O2
SMILES:   O=C1N2C(C3CC(CN(C3)c3ncccn3)C2)=CC=C1NC(=O)c1ccncc1
InChI:   InChI=1/C21H20N6O2/c28-19(15-4-8-22-9-5-15)25-17-2-3-18-16-10-14(12-27(18)20(17)29)11-26(13-16)21-23-6-1-7-24-21/h1-9,14,16H,10-13H2,(H,25,28)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.431 g/mol  logS: -3.18964  SlogP: 1.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101848  Sterimol/B1: 2.38335  Sterimol/B2: 3.21304  Sterimol/B3: 5.27333
  Sterimol/B4: 8.54873  Sterimol/L: 17.2567 
 
 Surface and Volume Properties
  Accessible surface: 626.663  Positive charged surface: 473.615  Negative charged surface: 153.048  Volume: 356.75
  Hydrophobic surface: 523.871  Hydrophilic surface: 102.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.