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TIMTEC-ZINC03984226

MMsINC code: MMs03947655

Type: Neutral
Formula: C12H13N4O2+
SMILES:   OC(=O)C1NC(c2[nH]c[nH+]c2C1)c1cccnc1
InChI:   InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/p+1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.262 g/mol  logS: -0.70052  SlogP: 0.00757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128996  Sterimol/B1: 3.04217  Sterimol/B2: 3.79885  Sterimol/B3: 3.96474
  Sterimol/B4: 6.54439  Sterimol/L: 12.6703 
 
 Surface and Volume Properties
  Accessible surface: 441.612  Positive charged surface: 334.91  Negative charged surface: 106.702  Volume: 223.125
  Hydrophobic surface: 241.894  Hydrophilic surface: 199.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.