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VITASM-ZINC04679197

 MMsINC code: MMs03955704
Type: Ionized
Formula: C12H14N4O6-2
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)/p-2/b6-5-,13-12-/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=32.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.266 g/mol  logS: -1.16194  SlogP: -4.02633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859553  Sterimol/B1: 3.26657  Sterimol/B2: 3.72967  Sterimol/B3: 4.98794
  Sterimol/B4: 6.22494  Sterimol/L: 13.7689 
 
 Surface and Volume Properties
  Accessible surface: 522.365  Positive charged surface: 306.768  Negative charged surface: 215.597  Volume: 262.125
  Hydrophobic surface: 230.789  Hydrophilic surface: 291.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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: 0
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Parent related molecule:


MMs03955703
VITASM-ZINC04679197