MMsINC Database Search


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MMsINC code: MMs02095757

Type: Neutral
Formula: C₉H₈ClN₃

SMILES:

Clc1ncc(cc1)Cn1nccc1

InChI:

InChI=1/C9H8ClN3/c10-9-3-2-8(6-11-9)7-13-5-1-4-12-13/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.398 kcal/mol

Physical Properties
Molecular Weight: 193.637 g/mol	logS: -1.27024	SlogP: 2.2462	Reactive groups: 0

Topological Properties
Globularity: 0.147372	Sterimol/B1: 3.01564	Sterimol/B2: 3.66821	Sterimol/B3: 3.89502
Sterimol/B4: 4.29636	Sterimol/L: 12.5914

Surface and Volume Properties
Accessible surface: 385.219	Positive charged surface: 215.267	Negative charged surface: 169.952	Volume: 177.5
Hydrophobic surface: 323.509	Hydrophilic surface: 61.71

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.