MMsINC Database Search


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MMsINC code: MMs00730849

Type: Neutral
Formula: C₁₅H₁₂FN₃O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2[nH]cnc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0951 kcal/mol

Physical Properties
Molecular Weight: 269.279 g/mol	logS: -4.01359	SlogP: 2.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0514768	Sterimol/B1: 2.42092	Sterimol/B2: 4.00373	Sterimol/B3: 4.52998
Sterimol/B4: 4.81872	Sterimol/L: 16.6372

Surface and Volume Properties
Accessible surface: 495.212	Positive charged surface: 289.659	Negative charged surface: 205.553	Volume: 248.25
Hydrophobic surface: 394.127	Hydrophilic surface: 101.085

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.