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NCID-ZINC05389662

 MMsINC code: MMs02457972
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1NCCN(C)C
InChI:   InChI=1/C10H15N3O2/c1-12(2)8-7-11-9-5-3-4-6-10(9)13(14)15/h3-6,11H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -1.86946  SlogP: 1.5683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386341  Sterimol/B1: 2.43621  Sterimol/B2: 3.20114  Sterimol/B3: 3.509
  Sterimol/B4: 5.96986  Sterimol/L: 13.4605 
 
 Surface and Volume Properties
  Accessible surface: 434.265  Positive charged surface: 286.926  Negative charged surface: 147.339  Volume: 207.375
  Hydrophobic surface: 345.883  Hydrophilic surface: 88.382
 
 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


MMs02457973
NCID-ZINC05389662