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IBS-ZINC04192884

 MMsINC code: MMs01882289
Type: Neutral
Formula: C20H18N6O3
SMILES:   O=C1N2C(=NC=3N(CCO)C(=N)C(=CC1=3)C(=O)NCc1cccnc1)C=CC=C2
InChI:   InChI=1/C20H18N6O3/c21-17-14(19(28)23-12-13-4-3-6-22-11-13)10-15-18(26(17)8-9-27)24-16-5-1-2-7-25(16)20(15)29/h1-7,10-11,21,27H,8-9,12H2,(H,23,28)/b21-17-

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Potential Energy
Epot(MMFF94)=76.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.403 g/mol  logS: -3.26357  SlogP: 0.71157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614768  Sterimol/B1: 3.0499  Sterimol/B2: 4.81467  Sterimol/B3: 5.12466
  Sterimol/B4: 5.22854  Sterimol/L: 18.7185 
 
 Surface and Volume Properties
  Accessible surface: 643.858  Positive charged surface: 429.692  Negative charged surface: 214.166  Volume: 352.5
  Hydrophobic surface: 443.316  Hydrophilic surface: 200.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.