MMsINC Database Search


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MMsINC code: MMs00183688

Type: Neutral
Formula: C₁₈H₁₅ClF₂N₄O₂

SMILES:

Clc1cc(F)c(F)cc1NC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C18H15ClF2N4O2/c1-10-16(17(26)25(24(10)2)11-6-4-3-5-7-11)23-18(27)22-15-9-14(21)13(20)8-12(15)19/h3-9H,1-2H3,(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.866 kcal/mol

Physical Properties
Molecular Weight: 392.793 g/mol	logS: -5.20887	SlogP: 3.8648	Reactive groups: 0

Topological Properties
Globularity: 0.0936359	Sterimol/B1: 2.19188	Sterimol/B2: 4.1442	Sterimol/B3: 4.78848
Sterimol/B4: 8.11785	Sterimol/L: 16.7191

Surface and Volume Properties
Accessible surface: 612.631	Positive charged surface: 311.439	Negative charged surface: 301.192	Volume: 333.25
Hydrophobic surface: 537.094	Hydrophilic surface: 75.537

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.