MMsINC Database Search


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MMsINC code: MMs01419132

Type: Neutral
Formula: C₁₁H₁₀ClN₃O

SMILES:

Clc1cc(Nc2ncccn2)c(OC)cc1

InChI:

InChI=1/C11H10ClN3O/c1-16-10-4-3-8(12)7-9(10)15-11-13-5-2-6-14-11/h2-7H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3765 kcal/mol

Physical Properties
Molecular Weight: 235.674 g/mol	logS: -3.29447	SlogP: 2.8822	Reactive groups: 0

Topological Properties
Globularity: 0.0347367	Sterimol/B1: 2.45572	Sterimol/B2: 2.56543	Sterimol/B3: 2.93503
Sterimol/B4: 8.0233	Sterimol/L: 12.4889

Surface and Volume Properties
Accessible surface: 434.38	Positive charged surface: 286.229	Negative charged surface: 148.151	Volume: 210.25
Hydrophobic surface: 380.245	Hydrophilic surface: 54.135

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.