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ENAMINE-ZINC05271619

 MMsINC code: MMs01606844
Type: Neutral
Formula: C19H17N4O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC(=C2)C)C(C(=O)Nc1ccc(cc1)C#N)C
InChI:   InChI=1/C19H16N4O3/c1-12-7-8-23-11-16(22-17(23)9-12)19(25)26-13(2)18(24)21-15-5-3-14(10-20)4-6-15/h3-9,11,13H,1-2H3,(H,21,24)/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.37 g/mol  logS: -4.13095  SlogP: 2.24548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224719  Sterimol/B1: 2.54973  Sterimol/B2: 3.21064  Sterimol/B3: 3.44466
  Sterimol/B4: 7.8656  Sterimol/L: 19.6663 
 
 Surface and Volume Properties
  Accessible surface: 633.989  Positive charged surface: 394.504  Negative charged surface: 239.485  Volume: 333.375
  Hydrophobic surface: 389.932  Hydrophilic surface: 244.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01606845
ENAMINE-ZINC05271619