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NCID-ZINC01702800

MMsINC code: MMs02332028

Type: Tautomer
Formula: C11H14N2O2
SMILES:   O=C(C(N(C)C)C(=O)N)c1ccccc1
InChI:   InChI=1/C11H14N2O2/c1-13(2)9(11(12)15)10(14)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H2,12,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.86624  SlogP: 0.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176293  Sterimol/B1: 2.44498  Sterimol/B2: 2.61694  Sterimol/B3: 4.04678
  Sterimol/B4: 5.87541  Sterimol/L: 11.4575 
 
 Surface and Volume Properties
  Accessible surface: 402.317  Positive charged surface: 276.093  Negative charged surface: 126.225  Volume: 202.625
  Hydrophobic surface: 297.928  Hydrophilic surface: 104.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02332026
NCID-ZINC01702800