MMsINC Database Search


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MMsINC code: MMs01742482

Type: Neutral
Formula: C₁₆H₁₁FN₄O

SMILES:

Fc1cc2c3N=CN(Cc4ccncc4)C(=O)c3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8156 kcal/mol

Physical Properties
Molecular Weight: 294.289 g/mol	logS: -3.2293	SlogP: 3.2842	Reactive groups: 0

Topological Properties
Globularity: 0.082111	Sterimol/B1: 3.14948	Sterimol/B2: 3.45968	Sterimol/B3: 4.28809
Sterimol/B4: 4.34262	Sterimol/L: 14.7191

Surface and Volume Properties
Accessible surface: 494.239	Positive charged surface: 303.633	Negative charged surface: 184.794	Volume: 260.5
Hydrophobic surface: 375.333	Hydrophilic surface: 118.906

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.