MMsINC Database Search


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MMsINC code: MMs01754180

Type: Neutral
Formula: C₁₈H₁₄ClFN₄

SMILES:

Clc1cc2c3ncnc(NCCc4ccc(F)cc4)c3[nH]c2cc1

InChI:

InChI=1/C18H14ClFN4/c19-12-3-6-15-14(9-12)16-17(24-15)18(23-10-22-16)21-8-7-11-1-4-13(20)5-2-11/h1-6,9-10,24H,7-8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5236 kcal/mol

Physical Properties
Molecular Weight: 340.789 g/mol	logS: -5.35948	SlogP: 4.55817	Reactive groups: 0

Topological Properties
Globularity: 0.0343966	Sterimol/B1: 2.42234	Sterimol/B2: 3.89509	Sterimol/B3: 4.81729
Sterimol/B4: 5.7891	Sterimol/L: 19.8642

Surface and Volume Properties
Accessible surface: 583.74	Positive charged surface: 310.507	Negative charged surface: 267.366	Volume: 304.375
Hydrophobic surface: 478.26	Hydrophilic surface: 105.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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.