MMsINC Database Search


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MMsINC code: MMs02109155

Type: Neutral
Formula: C₁₃H₁₀ClN₃O

SMILES:

Clc1cc2ncnc(NCc3occc3)c2cc1

InChI:

InChI=1/C13H10ClN3O/c14-9-3-4-11-12(6-9)16-8-17-13(11)15-7-10-2-1-5-18-10/h1-6,8H,7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6167 kcal/mol

Physical Properties
Molecular Weight: 259.696 g/mol	logS: -4.4959	SlogP: 3.7547	Reactive groups: 0

Topological Properties
Globularity: 0.040546	Sterimol/B1: 2.99711	Sterimol/B2: 3.50397	Sterimol/B3: 3.84121
Sterimol/B4: 6.10431	Sterimol/L: 14.6299

Surface and Volume Properties
Accessible surface: 472.218	Positive charged surface: 234.357	Negative charged surface: 233.055	Volume: 231.25
Hydrophobic surface: 374.393	Hydrophilic surface: 97.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.