MMsINC Database Search


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MMsINC code: MMs01060661

Type: Neutral
Formula: C₁₈H₁₅ClFN₃O

SMILES:

Clc1ccc(cc1)CCNC1=NC=CN(C1=O)c1ccc(F)cc1

InChI:

InChI=1/C18H15ClFN3O/c19-14-3-1-13(2-4-14)9-10-21-17-18(24)23(12-11-22-17)16-7-5-15(20)6-8-16/h1-8,11-12H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.469 kcal/mol

Physical Properties
Molecular Weight: 343.789 g/mol	logS: -4.79512	SlogP: 3.52767	Reactive groups: 0

Topological Properties
Globularity: 0.0493422	Sterimol/B1: 2.37851	Sterimol/B2: 4.07389	Sterimol/B3: 4.13079
Sterimol/B4: 4.6615	Sterimol/L: 20.1927

Surface and Volume Properties
Accessible surface: 600.348	Positive charged surface: 322.826	Negative charged surface: 277.522	Volume: 311.625
Hydrophobic surface: 533.525	Hydrophilic surface: 66.823

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.