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ENAMINE-ZINC03416834

 MMsINC code: MMs01429421
Type: Neutral
Formula: C21H17N5O3
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2)C#N)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H17N5O3/c22-10-13-4-3-5-15(8-13)24-19(27)12-26-20(28)18(25-21(26)29)9-14-11-23-17-7-2-1-6-16(14)17/h1-8,11,18,23H,9,12H2,(H,24,27)(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.399 g/mol  logS: -4.50112  SlogP: 2.14115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039881  Sterimol/B1: 3.29076  Sterimol/B2: 3.92822  Sterimol/B3: 3.93209
  Sterimol/B4: 7.02553  Sterimol/L: 18.9364 
 
 Surface and Volume Properties
  Accessible surface: 651.386  Positive charged surface: 366.473  Negative charged surface: 280.445  Volume: 353.875
  Hydrophobic surface: 393.631  Hydrophilic surface: 257.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.