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NCID-ZINC01711372

 MMsINC code: MMs02338418
Type: Ionized
Formula: C9H10N3O2-
SMILES:   O=C([O-])c1ccc(NC(NC)=N)cc1
InChI:   InChI=1/C9H11N3O2/c1-11-9(10)12-7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H,13,14)(H3,10,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.198 g/mol  logS: -1.8588  SlogP: -0.38383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027228  Sterimol/B1: 2.23258  Sterimol/B2: 3.0402  Sterimol/B3: 3.43915
  Sterimol/B4: 4.16786  Sterimol/L: 14.0044 
 
 Surface and Volume Properties
  Accessible surface: 397.572  Positive charged surface: 240.484  Negative charged surface: 157.088  Volume: 181.25
  Hydrophobic surface: 224.785  Hydrophilic surface: 172.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02338417
NCID-ZINC01711372