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MMsINC code: MMs02116882

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₄O₂

SMILES:

Clc1c(cccc1Cl)CO\N=C\Nc1nccc(OC)c1C#N

InChI:

InChI=1/C15H12Cl2N4O2/c1-22-13-5-6-19-15(11(13)7-18)20-9-21-23-8-10-3-2-4-12(16)14(10)17/h2-6,9H,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3129 kcal/mol

Physical Properties
Molecular Weight: 351.193 g/mol	logS: -4.40171	SlogP: 4.10708	Reactive groups: 0

Topological Properties
Globularity: 0.00448852	Sterimol/B1: 2.37648	Sterimol/B2: 2.378	Sterimol/B3: 3.66813
Sterimol/B4: 6.67956	Sterimol/L: 18.2001

Surface and Volume Properties
Accessible surface: 587.733	Positive charged surface: 338.985	Negative charged surface: 248.748	Volume: 305.5
Hydrophobic surface: 447.036	Hydrophilic surface: 140.697

Pharmacophoric Properties
Hydrogen bond donors: 1	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.