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NCID-ZINC05460845

 MMsINC code: MMs02463813
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7129 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: 0.146092  Sterimol/B1: 2.12546  Sterimol/B2: 2.72842  Sterimol/B3: 5.79435
  Sterimol/B4: 5.83364  Sterimol/L: 13.6723 
 
 Surface and Volume Properties
  Accessible surface: 459.832  Positive charged surface: 310.732  Negative charged surface: 149.1  Volume: 228.25
  Hydrophobic surface: 212.39  Hydrophilic surface: 247.442
 
 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:


MMs02463812
NCID-ZINC05460845