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CHEMBRIDGE-ZINC04946984

 MMsINC code: MMs00812172
Type: Neutral
Formula: C17H17N5O
SMILES:   O=C(N\N=C/c1c2c([nH]c1)cccc2)c1n[nH]c2c1CCCC2
InChI:   InChI=1/C17H17N5O/c23-17(16-13-6-2-4-8-15(13)20-21-16)22-19-10-11-9-18-14-7-3-1-5-12(11)14/h1,3,5,7,9-10,18H,2,4,6,8H2,(H,20,21)(H,22,23)/b19-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.357 g/mol  logS: -3.50582  SlogP: 2.53364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197506  Sterimol/B1: 2.35914  Sterimol/B2: 3.59386  Sterimol/B3: 4.12006
  Sterimol/B4: 4.53672  Sterimol/L: 17.7698 
 
 Surface and Volume Properties
  Accessible surface: 554.047  Positive charged surface: 364.68  Negative charged surface: 183.65  Volume: 289.75
  Hydrophobic surface: 368.951  Hydrophilic surface: 185.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.