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NCID-ZINC04822607

 MMsINC code: MMs02409694
Type: Neutral
Formula: C10H14N2O3
SMILES:   OCCN(CCO)c1ccc(N=O)cc1
InChI:   InChI=1/C10H14N2O3/c13-7-5-12(6-8-14)10-3-1-9(11-15)2-4-10/h1-4,13-14H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.233 g/mol  logS: -1.36415  SlogP: 0.8755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166647  Sterimol/B1: 2.56628  Sterimol/B2: 3.21399  Sterimol/B3: 4.09404
  Sterimol/B4: 5.8485  Sterimol/L: 11.5897 
 
 Surface and Volume Properties
  Accessible surface: 407.798  Positive charged surface: 268.461  Negative charged surface: 139.337  Volume: 199.875
  Hydrophobic surface: 298  Hydrophilic surface: 109.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.