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PUBCHEM-ZINC05161833

 MMsINC code: MMs03217296
Type: Neutral
Formula: C10H11N3O2
SMILES:   OC(=O)c1ccc(NC=2NCCN=2)cc1
InChI:   InChI=1/C10H11N3O2/c14-9(15)7-1-3-8(4-2-7)13-10-11-5-6-12-10/h1-4H,5-6H2,(H,14,15)(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -1.6412  SlogP: 0.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260044  Sterimol/B1: 2.72256  Sterimol/B2: 2.83077  Sterimol/B3: 2.96286
  Sterimol/B4: 5.08797  Sterimol/L: 13.3001 
 
 Surface and Volume Properties
  Accessible surface: 413.226  Positive charged surface: 294.184  Negative charged surface: 119.041  Volume: 191.125
  Hydrophobic surface: 233.639  Hydrophilic surface: 179.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03217297
PUBCHEM-ZINC05161833