MMsINC Database Search


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MMsINC code: MMs00265401

Type: Neutral
Formula: C₁₁H₁₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)N

InChI:

InChI=1/C11H10ClN3O2/c12-8-3-1-7(2-4-8)11-14-10(17-15-11)6-5-9(13)16/h1-4H,5-6H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5358 kcal/mol

Physical Properties
Molecular Weight: 251.673 g/mol	logS: -4.11353	SlogP: 1.80787	Reactive groups: 0

Topological Properties
Globularity: 0.0415612	Sterimol/B1: 2.75242	Sterimol/B2: 2.81044	Sterimol/B3: 3.49784
Sterimol/B4: 5.17003	Sterimol/L: 16.4342

Surface and Volume Properties
Accessible surface: 461.814	Positive charged surface: 240.911	Negative charged surface: 220.903	Volume: 218.125
Hydrophobic surface: 306.356	Hydrophilic surface: 155.458

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.