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PUBCHEM-ZINC06022147

 MMsINC code: MMs03497390
Type: Neutral
Formula: C19H17N5O
SMILES:   O=C(N)C1C(n2nc(nc2NC1=C)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17N5O/c1-12-15(17(20)25)16(13-8-4-2-5-9-13)24-19(21-12)22-18(23-24)14-10-6-3-7-11-14/h2-11,15-16H,1H2,(H2,20,25)(H,21,22,23)/t15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=84.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.379 g/mol  logS: -5.47481  SlogP: 2.6707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160274  Sterimol/B1: 2.5102  Sterimol/B2: 3.93958  Sterimol/B3: 5.76462
  Sterimol/B4: 7.60385  Sterimol/L: 14.4556 
 
 Surface and Volume Properties
  Accessible surface: 577.025  Positive charged surface: 337.929  Negative charged surface: 239.095  Volume: 317.25
  Hydrophobic surface: 405.881  Hydrophilic surface: 171.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.