MMsINC Database Search


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MMsINC code: MMs00706017

Type: Neutral
Formula: C₁₆H₁₂FN₃O₃

SMILES:

Fc1ccc(cc1)CN1C(=O)\C(=C\c2[nH]ccc2)\C(=O)NC1=O

InChI:

InChI=1/C16H12FN3O3/c17-11-5-3-10(4-6-11)9-20-15(22)13(14(21)19-16(20)23)8-12-2-1-7-18-12/h1-8,18H,9H2,(H,19,21,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.035 kcal/mol

Physical Properties
Molecular Weight: 313.288 g/mol	logS: -3.36413	SlogP: 2.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0803399	Sterimol/B1: 2.72813	Sterimol/B2: 3.45006	Sterimol/B3: 4.64185
Sterimol/B4: 5.61219	Sterimol/L: 15.1544

Surface and Volume Properties
Accessible surface: 510.489	Positive charged surface: 272.708	Negative charged surface: 237.781	Volume: 270.625
Hydrophobic surface: 351.377	Hydrophilic surface: 159.112

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: no related molecules available.