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NCID-ZINC01614668

 MMsINC code: MMs02264482
Type: Neutral
Formula: C19H22N6O4
SMILES:   OC(=O)c1ccccc1N=NN(CCCN(N=Nc1ccccc1C(O)=O)C)C
InChI:   InChI=1/C19H22N6O4/c1-24(22-20-16-10-5-3-8-14(16)18(26)27)12-7-13-25(2)23-21-17-11-6-4-9-15(17)19(28)29/h3-6,8-11H,7,12-13H2,1-2H3,(H,26,27)(H,28,29)/b22-20+,23-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.423 g/mol  logS: -3.00341  SlogP: 4.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720841  Sterimol/B1: 2.39372  Sterimol/B2: 3.47363  Sterimol/B3: 4.73691
  Sterimol/B4: 7.18939  Sterimol/L: 19.5477 
 
 Surface and Volume Properties
  Accessible surface: 714.279  Positive charged surface: 486.732  Negative charged surface: 227.547  Volume: 373.5
  Hydrophobic surface: 546.575  Hydrophilic surface: 167.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02264483
NCID-ZINC01614668