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VITASM-ZINC04679197

 MMsINC code: MMs03955703
Type: Neutral
Formula: C12H16N4O6
SMILES:   O=C1N(C)C(=N)N(C)C(=O)C1=CNC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C12H16N4O6/c1-15-9(19)6(10(20)16(2)12(15)13)5-14-7(11(21)22)3-4-8(17)18/h5,7,13-14H,3-4H2,1-2H3,(H,17,18)(H,21,22)/b6-5-,13-12-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -0.64104  SlogP: -1.35693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135919  Sterimol/B1: 2.36187  Sterimol/B2: 3.54209  Sterimol/B3: 5.18111
  Sterimol/B4: 5.98841  Sterimol/L: 13.9769 
 
 Surface and Volume Properties
  Accessible surface: 533.221  Positive charged surface: 366.08  Negative charged surface: 167.141  Volume: 265.75
  Hydrophobic surface: 237.283  Hydrophilic surface: 295.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03955704
VITASM-ZINC04679197