MMsINC Database Search


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MMsINC code: MMs00132899

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)C(Cc2ccncc2)C#N)cc1

InChI:

InChI=1/C15H12FN3O/c16-13-1-3-14(4-2-13)19-15(20)12(10-17)9-11-5-7-18-8-6-11/h1-8,12H,9H2,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4791 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -2.58703	SlogP: 2.54165	Reactive groups: 0

Topological Properties
Globularity: 0.0413353	Sterimol/B1: 2.80855	Sterimol/B2: 3.1613	Sterimol/B3: 3.18175
Sterimol/B4: 5.80564	Sterimol/L: 16.0086

Surface and Volume Properties
Accessible surface: 494.672	Positive charged surface: 288.818	Negative charged surface: 205.854	Volume: 251.125
Hydrophobic surface: 389.474	Hydrophilic surface: 105.198

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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Ions/Tautomers related molecules: no related molecules available.