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NCID-ZINC01733095

MMsINC code: MMs02355648

Type: Tautomer
Formula: C₉H₁₁ClN₂

SMILES:

ClCC(NCc1ccccc1)=N

InChI:

InChI=1/C9H11ClN2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6621 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.654 g/mol	logS: -2.49705	SlogP: 2.25867	Reactive groups: 1

Topological Properties
Globularity: 0.106934	Sterimol/B1: 3.10318	Sterimol/B2: 3.26022	Sterimol/B3: 3.61732
Sterimol/B4: 3.62106	Sterimol/L: 13.4942

Surface and Volume Properties
Accessible surface: 395.442	Positive charged surface: 214.717	Negative charged surface: 180.725	Volume: 179.5
Hydrophobic surface: 267.53	Hydrophilic surface: 127.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02355647
NCID-ZINC01733095