MMsINC Database Search


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MMsINC code: MMs03002411

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1c(C)c(nc(N)c1C#N)CC

InChI:

InChI=1/C15H13Cl2N3/c1-3-13-8(2)14(10(7-18)15(19)20-13)9-4-5-11(16)12(17)6-9/h4-6H,3H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.492 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -5.0804	SlogP: 4.38007	Reactive groups: 0

Topological Properties
Globularity: 0.110436	Sterimol/B1: 2.77666	Sterimol/B2: 3.63209	Sterimol/B3: 3.80465
Sterimol/B4: 7.15545	Sterimol/L: 13.9753

Surface and Volume Properties
Accessible surface: 509.13	Positive charged surface: 247.58	Negative charged surface: 260.468	Volume: 275.5
Hydrophobic surface: 354.869	Hydrophilic surface: 154.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.