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PUBCHEM-ZINC06117786

 MMsINC code: MMs03546823
Type: Neutral
Formula: C12H11N3O3
SMILES:   OC(=O)C1N(N=O)Cc2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C12H11N3O3/c16-12(17)11-5-8-7-3-1-2-4-9(7)13-10(8)6-15(11)14-18/h1-4,11,13H,5-6H2,(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -2.18126  SlogP: 1.92697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437575  Sterimol/B1: 2.47615  Sterimol/B2: 2.87873  Sterimol/B3: 3.21614
  Sterimol/B4: 5.84218  Sterimol/L: 12.8614 
 
 Surface and Volume Properties
  Accessible surface: 431.145  Positive charged surface: 235.107  Negative charged surface: 190.195  Volume: 213.875
  Hydrophobic surface: 305.09  Hydrophilic surface: 126.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03546824
PUBCHEM-ZINC06117786