MMsINC Database Search


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MMsINC code: MMs03406824

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O

SMILES:

Clc1cccc(Cl)c1C/C(=N/C)/NC(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H14Cl2N4O/c1-21-16(9-13-14(18)3-2-4-15(13)19)23-17(24)22-12-7-5-11(10-20)6-8-12/h2-8H,9H2,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9726 kcal/mol

Physical Properties
Molecular Weight: 361.232 g/mol	logS: -5.55915	SlogP: 4.25755	Reactive groups: 0

Topological Properties
Globularity: 0.0673007	Sterimol/B1: 1.969	Sterimol/B2: 4.56321	Sterimol/B3: 4.89564
Sterimol/B4: 7.62316	Sterimol/L: 17.8106

Surface and Volume Properties
Accessible surface: 595.903	Positive charged surface: 308.364	Negative charged surface: 287.539	Volume: 320
Hydrophobic surface: 468.392	Hydrophilic surface: 127.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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.