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IBS-ZINC05267649

 MMsINC code: MMs01935828
Type: Neutral
Formula: C18H18N6O
SMILES:   O=C(Nc1nc2n(n1)C(CC(N2)C)c1ccccc1)c1cccnc1
InChI:   InChI=1/C18H18N6O/c1-12-10-15(13-6-3-2-4-7-13)24-18(20-12)22-17(23-24)21-16(25)14-8-5-9-19-11-14/h2-9,11-12,15H,10H2,1H3,(H2,20,21,22,23,25)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.383 g/mol  logS: -4.0349  SlogP: 2.8144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06443  Sterimol/B1: 2.49119  Sterimol/B2: 2.50743  Sterimol/B3: 4.9469
  Sterimol/B4: 9.38649  Sterimol/L: 15.6613 
 
 Surface and Volume Properties
  Accessible surface: 589.553  Positive charged surface: 390.968  Negative charged surface: 198.585  Volume: 314.875
  Hydrophobic surface: 438.467  Hydrophilic surface: 151.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.