MMsINC Database Search


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MMsINC code: MMs00090121

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N(CC#N)CC#N

InChI:

InChI=1/C15H10Cl2N4O2/c1-9-12(15(22)21(7-5-18)8-6-19)14(20-23-9)13-10(16)3-2-4-11(13)17/h2-4H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7001 kcal/mol

Physical Properties
Molecular Weight: 349.177 g/mol	logS: -5.00326	SlogP: 3.44619	Reactive groups: 0

Topological Properties
Globularity: 0.253557	Sterimol/B1: 3.09588	Sterimol/B2: 4.03655	Sterimol/B3: 5.22488
Sterimol/B4: 7.44625	Sterimol/L: 12.4645

Surface and Volume Properties
Accessible surface: 506.563	Positive charged surface: 211.677	Negative charged surface: 294.886	Volume: 295.625
Hydrophobic surface: 339.181	Hydrophilic surface: 167.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.