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CHEMBRIDGE-ZINC04952671

 MMsINC code: MMs00814129
Type: Neutral
Formula: C14H17N5
SMILES:   [nH]1c/2c(CCC\C\2=N\N)c2cc(ccc12)/C(=N\N)/C
InChI:   InChI=1/C14H17N5/c1-8(18-15)9-5-6-12-11(7-9)10-3-2-4-13(19-16)14(10)17-12/h5-7,17H,2-4,15-16H2,1H3/b18-8+,19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -3.07382  SlogP: 1.84967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015287  Sterimol/B1: 2.94255  Sterimol/B2: 2.94395  Sterimol/B3: 4.19335
  Sterimol/B4: 5.15671  Sterimol/L: 15.173 
 
 Surface and Volume Properties
  Accessible surface: 488.839  Positive charged surface: 322.254  Negative charged surface: 161.572  Volume: 252.25
  Hydrophobic surface: 290.19  Hydrophilic surface: 198.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.