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PUBCHEM-ZINC05498601

 MMsINC code: MMs03287518
Type: Ionized
Formula: C11H12N5O3-
SMILES:   O1\C(=C\C)\C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H12N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h2-4,7-8,11,17H,1H3,(H2,12,13,14)/q-1/b5-2+/t7-,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.249 g/mol  logS: -1.69369  SlogP: 0.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898408  Sterimol/B1: 2.64373  Sterimol/B2: 3.11874  Sterimol/B3: 4.71728
  Sterimol/B4: 4.9781  Sterimol/L: 14.376 
 
 Surface and Volume Properties
  Accessible surface: 461.258  Positive charged surface: 307.261  Negative charged surface: 153.996  Volume: 226.375
  Hydrophobic surface: 204.379  Hydrophilic surface: 256.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03287517
PUBCHEM-ZINC05498601