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PUBCHEM-ZINC05140707

 MMsINC code: MMs03212418
Type: Neutral
Formula: C10H15N3O2
SMILES:   OC(CCCN(N=O)C)c1cccnc1
InChI:   InChI=1/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.50159  SlogP: 1.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595371  Sterimol/B1: 2.90984  Sterimol/B2: 2.97836  Sterimol/B3: 3.37713
  Sterimol/B4: 4.44676  Sterimol/L: 14.5703 
 
 Surface and Volume Properties
  Accessible surface: 435.869  Positive charged surface: 297.648  Negative charged surface: 138.22  Volume: 207.5
  Hydrophobic surface: 381.931  Hydrophilic surface: 53.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.