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PUBCHEM-ZINC05606121

 MMsINC code: MMs03322876
Type: Neutral
Formula: C13H13N5O4
SMILES:   OC(=O)c1ccc(N=Nc2[nH]c(cn2)CC(N)C(O)=O)cc1
InChI:   InChI=1/C13H13N5O4/c14-10(12(21)22)5-9-6-15-13(16-9)18-17-8-3-1-7(2-4-8)11(19)20/h1-4,6,10H,5,14H2,(H,15,16)(H,19,20)(H,21,22)/b18-17+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.278 g/mol  logS: -2.32819  SlogP: 1.47767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158364  Sterimol/B1: 2.89314  Sterimol/B2: 3.03893  Sterimol/B3: 3.05006
  Sterimol/B4: 5.22865  Sterimol/L: 18.5597 
 
 Surface and Volume Properties
  Accessible surface: 540.013  Positive charged surface: 330.411  Negative charged surface: 209.603  Volume: 262.625
  Hydrophobic surface: 247.47  Hydrophilic surface: 292.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03322877
PUBCHEM-ZINC05606121