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NCID-ZINC05048214

 MMsINC code: MMs02432563
Type: Neutral
Formula: C15H21N5O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(NCC=C(C)C)c2nc1
InChI:   InChI=1/C15H21N5O3/c1-9(2)3-4-16-14-13-15(18-7-17-14)20(8-19-13)12-5-10(22)11(6-21)23-12/h3,7-8,10-12,21-22H,4-6H2,1-2H3,(H,16,17,18)/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.365 g/mol  logS: -2.5996  SlogP: 0.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502922  Sterimol/B1: 2.36387  Sterimol/B2: 4.3213  Sterimol/B3: 5.01037
  Sterimol/B4: 5.05289  Sterimol/L: 17.2441 
 
 Surface and Volume Properties
  Accessible surface: 584.986  Positive charged surface: 447.893  Negative charged surface: 137.093  Volume: 301.375
  Hydrophobic surface: 360.725  Hydrophilic surface: 224.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.