MMsINC Database Search


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MMsINC code: MMs03028768

Type: Neutral
Formula: C₁₀H₁₅ClN₂

SMILES:

Clc1ccc(cc1)CCC(NN)C

InChI:

InChI=1/C10H15ClN2/c1-8(13-12)2-3-9-4-6-10(11)7-5-9/h4-8,13H,2-3,12H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1244 kcal/mol

Physical Properties
Molecular Weight: 198.697 g/mol	logS: -2.35447	SlogP: 2.12437	Reactive groups: 0

Topological Properties
Globularity: 0.0943283	Sterimol/B1: 2.48782	Sterimol/B2: 2.52171	Sterimol/B3: 4.19154
Sterimol/B4: 4.72543	Sterimol/L: 13.8004

Surface and Volume Properties
Accessible surface: 420.135	Positive charged surface: 238.241	Negative charged surface: 181.894	Volume: 199.125
Hydrophobic surface: 316.023	Hydrophilic surface: 104.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.