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CHEMDIV-ZINC04139215

 MMsINC code: MMs00928672
Type: Neutral
Formula: C19H18N6O2
SMILES:   O(C)c1cc(ccc1)-c1nc2n(n1)C(C(C(=O)N)=C(N2)C)c1ncccc1
InChI:   InChI=1/C19H18N6O2/c1-11-15(17(20)26)16(14-8-3-4-9-21-14)25-19(22-11)23-18(24-25)12-6-5-7-13(10-12)27-2/h3-10,16H,1-2H3,(H2,20,26)(H,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.393 g/mol  logS: -4.69003  SlogP: 2.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667178  Sterimol/B1: 2.19128  Sterimol/B2: 3.93229  Sterimol/B3: 4.42803
  Sterimol/B4: 9.08831  Sterimol/L: 17.11 
 
 Surface and Volume Properties
  Accessible surface: 614.121  Positive charged surface: 403.424  Negative charged surface: 210.697  Volume: 336.625
  Hydrophobic surface: 452.245  Hydrophilic surface: 161.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.