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ENAMINE-ZINC02550241

 MMsINC code: MMs01251811
Type: Neutral
Formula: C19H17N5O2
SMILES:   Oc1cc(ccc1)C1n2ncnc2NC(=C)C1C(=O)Nc1ccccc1
InChI:   InChI=1/C19H17N5O2/c1-12-16(18(26)23-14-7-3-2-4-8-14)17(13-6-5-9-15(25)10-13)24-19(22-12)20-11-21-24/h2-11,16-17,25H,1H2,(H,23,26)(H,20,21,22)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=101.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -4.14507  SlogP: 2.8627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164336  Sterimol/B1: 2.4968  Sterimol/B2: 3.18551  Sterimol/B3: 6.98119
  Sterimol/B4: 7.24652  Sterimol/L: 16.2434 
 
 Surface and Volume Properties
  Accessible surface: 586.676  Positive charged surface: 357.516  Negative charged surface: 229.16  Volume: 323.5
  Hydrophobic surface: 385.532  Hydrophilic surface: 201.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.