MMsINC Database Search


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MMsINC code: MMs00618742

Type: Neutral
Formula: C₁₄H₁₂ClFN₄O₂

SMILES:

Clc1cc(F)ccc1CN1C(=O)c2n(cnc2N(C)C1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4075 kcal/mol

Physical Properties
Molecular Weight: 322.727 g/mol	logS: -3.4855	SlogP: 3.0504	Reactive groups: 0

Topological Properties
Globularity: 0.128544	Sterimol/B1: 1.969	Sterimol/B2: 3.51863	Sterimol/B3: 3.9915
Sterimol/B4: 8.25807	Sterimol/L: 13.054

Surface and Volume Properties
Accessible surface: 490.261	Positive charged surface: 324.888	Negative charged surface: 165.372	Volume: 267.625
Hydrophobic surface: 418.433	Hydrophilic surface: 71.828

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.