MMsINC Database Search


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MMsINC code: MMs02115759

Type: Neutral
Formula: C₁₉H₁₃ClFN₅

SMILES:

Clc1cc2nccc(N\N=C/c3cn[nH]c3-c3ccc(F)cc3)c2cc1

InChI:

InChI=1/C19H13ClFN5/c20-14-3-6-16-17(7-8-22-18(16)9-14)25-23-10-13-11-24-26-19(13)12-1-4-15(21)5-2-12/h1-11H,(H,22,25)(H,24,26)/b23-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.618 kcal/mol

Physical Properties
Molecular Weight: 365.799 g/mol	logS: -5.45594	SlogP: 4.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0372034	Sterimol/B1: 2.69464	Sterimol/B2: 3.58695	Sterimol/B3: 4.3045
Sterimol/B4: 6.53612	Sterimol/L: 17.8665

Surface and Volume Properties
Accessible surface: 587.477	Positive charged surface: 293.525	Negative charged surface: 288.547	Volume: 321
Hydrophobic surface: 471.637	Hydrophilic surface: 115.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.