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PUBCHEM-ZINC05431300

 MMsINC code: MMs03267975
Type: Neutral
Formula: C14H13N5O3
SMILES:   O=C(N=C1C=CC(=NN=Nc2ccc(N(O)O)cc2)C=C1)C
InChI:   InChI=1/C14H13N5O3/c1-10(20)15-11-2-4-12(5-3-11)16-18-17-13-6-8-14(9-7-13)19(21)22/h2-9,21-22H,1H3/b15-11-,16-12-,18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.29 g/mol  logS: -3.30079  SlogP: 2.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677391  Sterimol/B1: 2.48298  Sterimol/B2: 2.50183  Sterimol/B3: 3.62674
  Sterimol/B4: 7.18041  Sterimol/L: 18.4456 
 
 Surface and Volume Properties
  Accessible surface: 551.391  Positive charged surface: 277.911  Negative charged surface: 267.991  Volume: 267.625
  Hydrophobic surface: 380.188  Hydrophilic surface: 171.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.