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TIMTEC-ZINC00040580

 MMsINC code: MMs03944867
Type: Neutral
Formula: C12H11N4O2+
SMILES:   Oc1cc(O)ccc1-c1n[nH]cc1-c1[nH+]c[nH]c1
InChI:   InChI=1/C12H10N4O2/c17-7-1-2-8(11(18)3-7)12-9(4-15-16-12)10-5-13-6-14-10/h1-6,17-18H,(H,13,14)(H,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.246 g/mol  logS: -2.46721  SlogP: 1.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105137  Sterimol/B1: 2.097  Sterimol/B2: 3.63858  Sterimol/B3: 4.09262
  Sterimol/B4: 6.55199  Sterimol/L: 11.3991 
 
 Surface and Volume Properties
  Accessible surface: 437.379  Positive charged surface: 314.22  Negative charged surface: 123.159  Volume: 219.5
  Hydrophobic surface: 165.399  Hydrophilic surface: 271.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.