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PUBCHEM-ZINC06066091

 MMsINC code: MMs03519344
Type: Ionized
Formula: C20H18N5O2-
SMILES:   O=C([O-])c1ccccc1C(N\C(=N/c1nc(c2c(n1)cc(cc2)C)C)\N)=C
InChI:   InChI=1/C20H19N5O2/c1-11-8-9-15-13(3)23-20(24-17(15)10-11)25-19(21)22-12(2)14-6-4-5-7-16(14)18(26)27/h4-10H,2H2,1,3H3,(H,26,27)(H3,21,22,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.397 g/mol  logS: -6.32707  SlogP: 1.81684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355289  Sterimol/B1: 2.85655  Sterimol/B2: 4.11731  Sterimol/B3: 4.56904
  Sterimol/B4: 5.80175  Sterimol/L: 17.6986 
 
 Surface and Volume Properties
  Accessible surface: 608.496  Positive charged surface: 339.717  Negative charged surface: 263.727  Volume: 341.5
  Hydrophobic surface: 418.087  Hydrophilic surface: 190.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03519343
PUBCHEM-ZINC06066091