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NCID-ZINC04824428

 MMsINC code: MMs02410256
Type: Neutral
Formula: C18H23N7O2
SMILES:   O(CCN\C(=N\CCOC)\c1ccc(Nc2ncnc3[nH]cnc23)cc1)C
InChI:   InChI=1/C18H23N7O2/c1-26-9-7-19-16(20-8-10-27-2)13-3-5-14(6-4-13)25-18-15-17(22-11-21-15)23-12-24-18/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.429 g/mol  logS: -3.9297  SlogP: 1.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306686  Sterimol/B1: 2.51054  Sterimol/B2: 2.72873  Sterimol/B3: 4.18594
  Sterimol/B4: 10.878  Sterimol/L: 18.3783 
 
 Surface and Volume Properties
  Accessible surface: 683.335  Positive charged surface: 573.359  Negative charged surface: 109.976  Volume: 356.25
  Hydrophobic surface: 524.4  Hydrophilic surface: 158.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.