MMsINC Database Search


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MMsINC code: MMs00454372

Type: Neutral
Formula: C₉H₇ClN₂

SMILES:

Clc1nc(nc2c1cccc2)C

InChI:

InChI=1/C9H7ClN2/c1-6-11-8-5-3-2-4-7(8)9(10)12-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9388 kcal/mol

Physical Properties
Molecular Weight: 178.622 g/mol	logS: -3.17226	SlogP: 2.59162	Reactive groups: 0

Topological Properties
Globularity: 0.0136415	Sterimol/B1: 2.09816	Sterimol/B2: 2.51206	Sterimol/B3: 3.70291
Sterimol/B4: 5.87454	Sterimol/L: 10.9381

Surface and Volume Properties
Accessible surface: 355.181	Positive charged surface: 165.249	Negative charged surface: 184.621	Volume: 163.375
Hydrophobic surface: 306.869	Hydrophilic surface: 48.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.