MMsINC Database Search


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MMsINC code: MMs01742885

Type: Neutral
Formula: C₁₆H₁₁FN₄O

SMILES:

Fc1cc2c3N=CN(Cc4ncccc4)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H11FN4O/c17-10-4-5-13-12(7-10)14-15(20-13)16(22)21(9-19-14)8-11-3-1-2-6-18-11/h1-7,9,20H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3023 kcal/mol

Physical Properties
Molecular Weight: 294.289 g/mol	logS: -3.38222	SlogP: 3.2842	Reactive groups: 0

Topological Properties
Globularity: 0.0934289	Sterimol/B1: 2.71309	Sterimol/B2: 2.93627	Sterimol/B3: 4.87823
Sterimol/B4: 5.11395	Sterimol/L: 14.9885

Surface and Volume Properties
Accessible surface: 502.254	Positive charged surface: 296.274	Negative charged surface: 200.363	Volume: 261.75
Hydrophobic surface: 393.686	Hydrophilic surface: 108.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.