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NCID-ZINC01603753

 MMsINC code: MMs02256386
Type: Neutral
Formula: C14H24N8O4
SMILES:   OCCN(CCO)c1nc(N)c2nc(nc(N)c2n1)N(CCO)CCO
InChI:   InChI=1/C14H24N8O4/c15-11-10-9(17-13(19-11)21(1-5-23)2-6-24)12(16)20-14(18-10)22(3-7-25)4-8-26/h23-26H,1-8H2,(H2,15,17,19)(H2,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.398 g/mol  logS: -1.3185  SlogP: -2.8338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738476  Sterimol/B1: 3.05128  Sterimol/B2: 3.74903  Sterimol/B3: 4.04392
  Sterimol/B4: 5.67743  Sterimol/L: 14.7835 
 
 Surface and Volume Properties
  Accessible surface: 622.862  Positive charged surface: 563.531  Negative charged surface: 59.3319  Volume: 333.375
  Hydrophobic surface: 268.488  Hydrophilic surface: 354.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.