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PUBCHEM-ZINC03187224

 MMsINC code: MMs03006202
Type: Neutral
Formula: C20H16N6O3
SMILES:   O1CCCC1CNc1nc2c(N3C(Nc4c(cccc4)C3=O)=C(C#N)C2=O)cn1
InChI:   InChI=1/C20H16N6O3/c21-8-13-17(27)16-15(10-23-20(25-16)22-9-11-4-3-7-29-11)26-18(13)24-14-6-2-1-5-12(14)19(26)28/h1-2,5-6,10-11,24H,3-4,7,9H2,(H,22,23,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.387 g/mol  logS: -4.81122  SlogP: 2.07128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147751  Sterimol/B1: 2.46598  Sterimol/B2: 3.12846  Sterimol/B3: 3.33807
  Sterimol/B4: 9.17708  Sterimol/L: 19.3497 
 
 Surface and Volume Properties
  Accessible surface: 619.48  Positive charged surface: 406.394  Negative charged surface: 213.086  Volume: 342
  Hydrophobic surface: 401.889  Hydrophilic surface: 217.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.