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PUBCHEM-ZINC02000790

 MMsINC code: MMs02843085
Type: Neutral
Formula: C11H17N3O3
SMILES:   O(CC(O)CNC(N)=N)c1ccc(OC)cc1
InChI:   InChI=1/C11H17N3O3/c1-16-9-2-4-10(5-3-9)17-7-8(15)6-14-11(12)13/h2-5,8,15H,6-7H2,1H3,(H4,12,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -1.60364  SlogP: -0.08203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201344  Sterimol/B1: 2.3605  Sterimol/B2: 2.40758  Sterimol/B3: 3.27363
  Sterimol/B4: 5.96856  Sterimol/L: 17.0851 
 
 Surface and Volume Properties
  Accessible surface: 495.578  Positive charged surface: 356.882  Negative charged surface: 138.696  Volume: 231
  Hydrophobic surface: 291.604  Hydrophilic surface: 203.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02843086
PUBCHEM-ZINC02000790