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PUBCHEM-ZINC06072320

 MMsINC code: MMs03525169
Type: Ionized
Formula: C12H15N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N(C)C(=O)N(C)C(=O)c2nc1
InChI:   InChI=1/C12H15N4O6/c1-14-9-6(10(20)15(2)12(14)21)13-4-16(9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-18H,3H2,1-2H3/q-1/t5-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.274 g/mol  logS: -0.32444  SlogP: -1.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646543  Sterimol/B1: 2.28214  Sterimol/B2: 2.68298  Sterimol/B3: 4.47995
  Sterimol/B4: 6.60955  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 477.757  Positive charged surface: 317.074  Negative charged surface: 160.682  Volume: 259.25
  Hydrophobic surface: 265.632  Hydrophilic surface: 212.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03525168
PUBCHEM-ZINC06072320