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PUBCHEM-ZINC06521063

 MMsINC code: MMs03779463
Type: Ionized
Formula: C12H15N4O4-
SMILES:   O1C(C(O)C)C(O)C([O-])C1n1c2ncnc(c2nc1)C
InChI:   InChI=1/C12H15N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-18H,1-2H3/q-1/t6-,8-,9+,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.276 g/mol  logS: -1.64266  SlogP: -0.33158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130706  Sterimol/B1: 3.20894  Sterimol/B2: 3.32174  Sterimol/B3: 4.59146
  Sterimol/B4: 5.85948  Sterimol/L: 13.8009 
 
 Surface and Volume Properties
  Accessible surface: 482.779  Positive charged surface: 317.088  Negative charged surface: 165.691  Volume: 247
  Hydrophobic surface: 277.854  Hydrophilic surface: 204.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03779462
PUBCHEM-ZINC06521063