MMsINC Database Search


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MMsINC code: MMs01528269

Type: Tautomer
Formula: C₁₄H₁₄FN

SMILES:

Fc1ccc(cc1)C(NC)c1ccccc1

InChI:

InChI=1/C14H14FN/c1-16-14(11-5-3-2-4-6-11)12-7-9-13(15)10-8-12/h2-10,14,16H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5981 kcal/mol

Physical Properties
Molecular Weight: 215.271 g/mol	logS: -3.18826	SlogP: 3.23	Reactive groups: 0

Topological Properties
Globularity: 0.300025	Sterimol/B1: 2.26298	Sterimol/B2: 3.77335	Sterimol/B3: 3.7834
Sterimol/B4: 7.22259	Sterimol/L: 11.8906

Surface and Volume Properties
Accessible surface: 437.061	Positive charged surface: 265.772	Negative charged surface: 171.288	Volume: 221
Hydrophobic surface: 420.62	Hydrophilic surface: 16.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01528268
ENAMINE-ZINC03886966