MMsINC Database Search


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MMsINC code: MMs02518570

Type: Tautomer
Formula: C₁₀H₁₁ClN₂

SMILES:

Clc1ncc(cc1)C1C2NCC2C1

InChI:

InChI=1/C10H11ClN2/c11-9-2-1-6(4-12-9)8-3-7-5-13-10(7)8/h1-2,4,7-8,10,13H,3,5H2/t7-,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.715 kcal/mol

Physical Properties
Molecular Weight: 194.665 g/mol	logS: -1.4246	SlogP: 1.8103	Reactive groups: 0

Topological Properties
Globularity: 0.183866	Sterimol/B1: 2.80257	Sterimol/B2: 3.64171	Sterimol/B3: 3.69249
Sterimol/B4: 4.55889	Sterimol/L: 11.775

Surface and Volume Properties
Accessible surface: 373.997	Positive charged surface: 117.272	Negative charged surface: 123.818	Volume: 180.75
Hydrophobic surface: 299.328	Hydrophilic surface: 74.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02518569
NCID-ZINC06040311