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PUBCHEM-ZINC05783622

 MMsINC code: MMs03384381
Type: Neutral
Formula: C14H19N7O2
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)\N=C\C=C(N)N)C1N=C(N)CC1
InChI:   InChI=1/C14H19N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h4-7,9H,2-3,15-16H2,1H3,(H2,17,20)(H,19,22)/b18-5+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.353 g/mol  logS: -1.18122  SlogP: -0.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148879  Sterimol/B1: 2.42004  Sterimol/B2: 2.75202  Sterimol/B3: 3.34707
  Sterimol/B4: 7.1703  Sterimol/L: 19.2269 
 
 Surface and Volume Properties
  Accessible surface: 594.359  Positive charged surface: 434.289  Negative charged surface: 160.07  Volume: 293.25
  Hydrophobic surface: 252.242  Hydrophilic surface: 342.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.