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MMsINC code: MMs01566450

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O₂

SMILES:

Clc1ccc(N\N=C\c2c(nn(c2Cl)-c2ccccc2)C)cc1C(O)=O

InChI:

InChI=1/C18H14Cl2N4O2/c1-11-15(17(20)24(23-11)13-5-3-2-4-6-13)10-21-22-12-7-8-16(19)14(9-12)18(25)26/h2-10,22H,1H3,(H,25,26)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.736 kcal/mol

Physical Properties
Molecular Weight: 389.242 g/mol	logS: -5.22345	SlogP: 4.63172	Reactive groups: 0

Topological Properties
Globularity: 0.0110471	Sterimol/B1: 1.97772	Sterimol/B2: 2.56628	Sterimol/B3: 2.96716
Sterimol/B4: 9.46496	Sterimol/L: 18.5138

Surface and Volume Properties
Accessible surface: 614.884	Positive charged surface: 299	Negative charged surface: 315.883	Volume: 336.125
Hydrophobic surface: 475.233	Hydrophilic surface: 139.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01566451
ENAMINE-ZINC04933152