MMsINC Database Search


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MMsINC code: MMs02097134

Type: Neutral
Formula: C₁₀H₁₁Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1Cn1nnnc1N(C)C

InChI:

InChI=1/C10H11Cl2N5/c1-16(2)10-13-14-15-17(10)6-7-3-4-8(11)5-9(7)12/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2104 kcal/mol

Physical Properties
Molecular Weight: 272.139 g/mol	logS: -2.9951	SlogP: 2.3606	Reactive groups: 0

Topological Properties
Globularity: 0.162576	Sterimol/B1: 2.49267	Sterimol/B2: 3.11538	Sterimol/B3: 4.45253
Sterimol/B4: 5.99377	Sterimol/L: 12.4587

Surface and Volume Properties
Accessible surface: 446.625	Positive charged surface: 217.356	Negative charged surface: 195.841	Volume: 233.25
Hydrophobic surface: 404.601	Hydrophilic surface: 42.024

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.