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ENAMINE-ZINC06553669

 MMsINC code: MMs01673314
Type: Tautomer
Formula: C19H17N5O3
SMILES:   O=C1N(CC(=O)Nc2[nH]c3c(n2)cccc3)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C19H17N5O3/c1-19(12-7-3-2-4-8-12)16(26)24(18(27)23-19)11-15(25)22-17-20-13-9-5-6-10-14(13)21-17/h2-10H,11H2,1H3,(H,23,27)(H2,20,21,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -5.14747  SlogP: 2.2801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495561  Sterimol/B1: 2.20008  Sterimol/B2: 3.46222  Sterimol/B3: 5.13193
  Sterimol/B4: 6.13332  Sterimol/L: 19.7428 
 
 Surface and Volume Properties
  Accessible surface: 606.843  Positive charged surface: 343.34  Negative charged surface: 263.503  Volume: 327.25
  Hydrophobic surface: 410.645  Hydrophilic surface: 196.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01673313
ENAMINE-ZINC06553669