MMsINC Database Search


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MMsINC code: MMs01208106

Type: Neutral
Formula: C₉H₈ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(on1)CN

InChI:

InChI=1/C9H8ClN3O/c10-7-3-1-2-6(4-7)9-12-8(5-11)14-13-9/h1-4H,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.827 kcal/mol

Physical Properties
Molecular Weight: 209.636 g/mol	logS: -3.58294	SlogP: 2.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0271726	Sterimol/B1: 2.70639	Sterimol/B2: 2.7193	Sterimol/B3: 2.82669
Sterimol/B4: 6.02465	Sterimol/L: 13.0079

Surface and Volume Properties
Accessible surface: 401.278	Positive charged surface: 203.116	Negative charged surface: 198.162	Volume: 181.875
Hydrophobic surface: 274.271	Hydrophilic surface: 127.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.