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ENAMINE-ZINC03310756

 MMsINC code: MMs01363748
Type: Tautomer
Formula: C18H17N5O3
SMILES:   O=C1N(CC(=O)C(C(=N)C)C#N)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,20-21H,6,9H2,1H3,(H,22,26)/b20-10+/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -3.15843  SlogP: 1.37932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577236  Sterimol/B1: 2.65875  Sterimol/B2: 3.53841  Sterimol/B3: 4.68484
  Sterimol/B4: 6.24606  Sterimol/L: 17.0554 
 
 Surface and Volume Properties
  Accessible surface: 595.959  Positive charged surface: 334.502  Negative charged surface: 257.933  Volume: 323
  Hydrophobic surface: 330.406  Hydrophilic surface: 265.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01363746
ENAMINE-ZINC03310756