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NCID-ZINC01711372

 MMsINC code: MMs02338417
Type: Neutral
Formula: C9H11N3O2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -1.59835  SlogP: 0.95087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259474  Sterimol/B1: 2.57073  Sterimol/B2: 2.81782  Sterimol/B3: 2.86227
  Sterimol/B4: 4.76459  Sterimol/L: 13.9354 
 
 Surface and Volume Properties
  Accessible surface: 399.195  Positive charged surface: 272.151  Negative charged surface: 127.044  Volume: 181.125
  Hydrophobic surface: 220.315  Hydrophilic surface: 178.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02338418
NCID-ZINC01711372