MMsINC Database Search


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MMsINC code: MMs00832146

Type: Neutral
Formula: C₁₄H₁₂ClFN₄O₂

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H12ClFN4O2/c1-18-12-11(13(21)19(2)14(18)22)20(7-17-12)6-8-9(15)4-3-5-10(8)16/h3-5,7H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.15525 kcal/mol

Physical Properties
Molecular Weight: 322.727 g/mol	logS: -3.4855	SlogP: 2.6321	Reactive groups: 0

Topological Properties
Globularity: 0.0791163	Sterimol/B1: 2.14668	Sterimol/B2: 3.88489	Sterimol/B3: 4.69957
Sterimol/B4: 7.1289	Sterimol/L: 14.4393

Surface and Volume Properties
Accessible surface: 497.633	Positive charged surface: 303.969	Negative charged surface: 193.664	Volume: 271.625
Hydrophobic surface: 402.01	Hydrophilic surface: 95.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.