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IBS-ZINC05577257

 MMsINC code: MMs01957047
Type: Neutral
Formula: C21H19N5O2
SMILES:   O=C1N(C(=O)CC1)c1nc2n(n1)C(CC(N2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N5O2/c27-18-11-12-19(28)25(18)21-23-20-22-16(14-7-3-1-4-8-14)13-17(26(20)24-21)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,23,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -5.15983  SlogP: 3.2688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187266  Sterimol/B1: 2.097  Sterimol/B2: 2.34282  Sterimol/B3: 5.91912
  Sterimol/B4: 10.4223  Sterimol/L: 14.8303 
 
 Surface and Volume Properties
  Accessible surface: 616.72  Positive charged surface: 365.741  Negative charged surface: 250.978  Volume: 346.5
  Hydrophobic surface: 479.133  Hydrophilic surface: 137.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.