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CHEMBRIDGE-ZINC00314668

 MMsINC code: MMs00607228
Type: Neutral
Formula: C13H19N5O
SMILES:   O(CC)c1ccc(NC=2NC(N=C(N=2)N)(C)C)cc1
InChI:   InChI=1/C13H19N5O/c1-4-19-10-7-5-9(6-8-10)15-12-16-11(14)17-13(2,3)18-12/h5-8H,4H2,1-3H3,(H4,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.329 g/mol  logS: -3.18906  SlogP: 1.5072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595185  Sterimol/B1: 3.40293  Sterimol/B2: 3.65717  Sterimol/B3: 3.84543
  Sterimol/B4: 5.659  Sterimol/L: 15.9786 
 
 Surface and Volume Properties
  Accessible surface: 522.372  Positive charged surface: 374.313  Negative charged surface: 148.058  Volume: 260.25
  Hydrophobic surface: 324.465  Hydrophilic surface: 197.907
 
 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.