MMsINC Database Search


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MMsINC code: MMs02443676

Type: Neutral
Formula: C₁₀H₁₃ClN₂

SMILES:

Clc1ccc(cc1)/C(=N\N(C)C)/C

InChI:

InChI=1/C10H13ClN2/c1-8(12-13(2)3)9-4-6-10(11)7-5-9/h4-7H,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9066 kcal/mol

Physical Properties
Molecular Weight: 196.681 g/mol	logS: -2.29908	SlogP: 2.6256	Reactive groups: 0

Topological Properties
Globularity: 0.084337	Sterimol/B1: 2.02984	Sterimol/B2: 3.08945	Sterimol/B3: 3.72059
Sterimol/B4: 5.59212	Sterimol/L: 13.4034

Surface and Volume Properties
Accessible surface: 413.144	Positive charged surface: 257.751	Negative charged surface: 155.392	Volume: 198.5
Hydrophobic surface: 403.5	Hydrophilic surface: 9.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.