MMsINC Database Search


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MMsINC code: MMs02108922

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₄

SMILES:

Clc1cc(ccc1)Cn1nnnc1-c1ccc(Cl)cc1

InChI:

InChI=1/C14H10Cl2N4/c15-12-6-4-11(5-7-12)14-17-18-19-20(14)9-10-2-1-3-13(16)8-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7636 kcal/mol

Physical Properties
Molecular Weight: 305.168 g/mol	logS: -5.15161	SlogP: 3.9616	Reactive groups: 0

Topological Properties
Globularity: 0.0828701	Sterimol/B1: 2.42673	Sterimol/B2: 4.27759	Sterimol/B3: 4.81198
Sterimol/B4: 5.69008	Sterimol/L: 15.4843

Surface and Volume Properties
Accessible surface: 504.7	Positive charged surface: 179.055	Negative charged surface: 291.826	Volume: 262.5
Hydrophobic surface: 466.427	Hydrophilic surface: 38.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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.