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NCID-ZINC04706988

 MMsINC code: MMs02395227
Type: Neutral
Formula: C15H19N9O2
SMILES:   OCCN(CCO)c1ccc(N=Nc2[nH]c3nc(nc(N)c3n2)N)cc1
InChI:   InChI=1/C15H19N9O2/c16-12-11-13(20-14(17)19-12)21-15(18-11)23-22-9-1-3-10(4-2-9)24(5-7-25)6-8-26/h1-4,25-26H,5-8H2,(H5,16,17,18,19,20,21)/b23-22+

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Potential Energy
Epot(MMFF94)=71.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.378 g/mol  logS: -3.84357  SlogP: 0.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289572  Sterimol/B1: 3.01968  Sterimol/B2: 3.36864  Sterimol/B3: 4.37241
  Sterimol/B4: 6.05061  Sterimol/L: 19.0877 
 
 Surface and Volume Properties
  Accessible surface: 620.788  Positive charged surface: 474.736  Negative charged surface: 146.052  Volume: 322.875
  Hydrophobic surface: 274.994  Hydrophilic surface: 345.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.