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ENAMINE-ZINC00055507

 MMsINC code: MMs01222624
Type: Neutral
Formula: C17H19N5O2
SMILES:   Oc1n[nH]c(C)c1CCC(=O)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H19N5O2/c1-10-14(13-5-3-4-6-15(13)19-10)9-18-21-16(23)8-7-12-11(2)20-22-17(12)24/h3-6,9,19H,7-8H2,1-2H3,(H,21,23)(H2,20,22,24)/b18-9+

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Potential Energy
Epot(MMFF94)=70.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -2.78357  SlogP: 2.29631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499924  Sterimol/B1: 2.35799  Sterimol/B2: 4.31261  Sterimol/B3: 4.51542
  Sterimol/B4: 7.25347  Sterimol/L: 19.0341 
 
 Surface and Volume Properties
  Accessible surface: 602.912  Positive charged surface: 374.895  Negative charged surface: 222.203  Volume: 309.25
  Hydrophobic surface: 374.701  Hydrophilic surface: 228.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01222625
ENAMINE-ZINC00055507