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NCID-ZINC06018821

 MMsINC code: MMs02517697
Type: Neutral
Formula: C18H19N5O2
SMILES:   O=C1NC(=Nc2n(cnc12)C1CC(C=C1)(Cc1ccccc1)CO)N
InChI:   InChI=1/C18H19N5O2/c19-17-21-15-14(16(25)22-17)20-11-23(15)13-6-7-18(9-13,10-24)8-12-4-2-1-3-5-12/h1-7,11,13,24H,8-10H2,(H3,19,21,22,25)/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.383 g/mol  logS: -3.21537  SlogP: 1.39057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178899  Sterimol/B1: 3.58987  Sterimol/B2: 3.59191  Sterimol/B3: 4.54385
  Sterimol/B4: 6.62168  Sterimol/L: 14.0537 
 
 Surface and Volume Properties
  Accessible surface: 543.728  Positive charged surface: 372.357  Negative charged surface: 171.371  Volume: 312.875
  Hydrophobic surface: 334.724  Hydrophilic surface: 209.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.