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PUBCHEM-ZINC02011067

 MMsINC code: MMs02849201
Type: Neutral
Formula: C9H14N6
SMILES:   n1c(nc(nc1NCC=C)N)NCC=C
InChI:   InChI=1/C9H14N6/c1-3-5-11-8-13-7(10)14-9(15-8)12-6-4-2/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-83.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -2.56168  SlogP: 0.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255569  Sterimol/B1: 2.25571  Sterimol/B2: 2.31313  Sterimol/B3: 3.13995
  Sterimol/B4: 6.1871  Sterimol/L: 16.0848 
 
 Surface and Volume Properties
  Accessible surface: 470.327  Positive charged surface: 330.715  Negative charged surface: 139.612  Volume: 207.375
  Hydrophobic surface: 179.461  Hydrophilic surface: 290.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.