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CHEMBRIDGE-ZINC02351705

 MMsINC code: MMs00707951
Type: Neutral
Formula: C12H16FN3O2
SMILES:   Fc1ccc(NC(=O)C(=O)NCCN(C)C)cc1
InChI:   InChI=1/C12H16FN3O2/c1-16(2)8-7-14-11(17)12(18)15-10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.277 g/mol  logS: -1.95241  SlogP: 0.442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283294  Sterimol/B1: 2.23809  Sterimol/B2: 3.03099  Sterimol/B3: 4.19434
  Sterimol/B4: 4.62359  Sterimol/L: 17.2852 
 
 Surface and Volume Properties
  Accessible surface: 498.471  Positive charged surface: 346.08  Negative charged surface: 152.391  Volume: 238.125
  Hydrophobic surface: 396.899  Hydrophilic surface: 101.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00707952
CHEMBRIDGE-ZINC02351705