MMsINC Database Search


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MMsINC code: MMs00246142

Type: Neutral
Formula: C₁₆H₁₄FN₃O

SMILES:

Fc1ccc(NC2=NCC(=O)N2c2cc(ccc2)C)cc1

InChI:

InChI=1/C16H14FN3O/c1-11-3-2-4-14(9-11)20-15(21)10-18-16(20)19-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4206 kcal/mol

Physical Properties
Molecular Weight: 283.306 g/mol	logS: -4.54588	SlogP: 2.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0853169	Sterimol/B1: 2.26028	Sterimol/B2: 3.90342	Sterimol/B3: 5.36234
Sterimol/B4: 5.98711	Sterimol/L: 15.3023

Surface and Volume Properties
Accessible surface: 513.464	Positive charged surface: 294.275	Negative charged surface: 219.189	Volume: 267.125
Hydrophobic surface: 452.739	Hydrophilic surface: 60.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.