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APOLLO-ZINC00161980

 MMsINC code: MMs00046481
Type: Neutral
Formula: C8H10N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CNC
InChI:   InChI=1/C8H10N2O2/c1-9-6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.91561  SlogP: 1.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490191  Sterimol/B1: 2.45099  Sterimol/B2: 3.16884  Sterimol/B3: 3.60714
  Sterimol/B4: 3.66801  Sterimol/L: 12.2488 
 
 Surface and Volume Properties
  Accessible surface: 361.994  Positive charged surface: 214.653  Negative charged surface: 147.341  Volume: 157.625
  Hydrophobic surface: 252.788  Hydrophilic surface: 109.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00046482
APOLLO-ZINC00161980