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PUBCHEM-ZINC04821764

 MMsINC code: MMs03175068
Type: Ionized
Formula: C10H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)ncnc2N
InChI:   InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: -1.0342  SlogP: -1.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102396  Sterimol/B1: 3.10698  Sterimol/B2: 3.4308  Sterimol/B3: 3.80014
  Sterimol/B4: 4.65964  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 424.427  Positive charged surface: 289.03  Negative charged surface: 135.397  Volume: 218.625
  Hydrophobic surface: 159.236  Hydrophilic surface: 265.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03175067
PUBCHEM-ZINC04821764