MMsINC Database Search


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MMsINC code: MMs01752234

Type: Neutral
Formula: C₁₁H₈ClN₃O

SMILES:

Clc1cc2c3ncnc(OC)c3[nH]c2cc1

InChI:

InChI=1/C11H8ClN3O/c1-16-11-10-9(13-5-14-11)7-4-6(12)2-3-8(7)15-10/h2-5,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2515 kcal/mol

Physical Properties
Molecular Weight: 233.658 g/mol	logS: -3.48905	SlogP: 2.7731	Reactive groups: 0

Topological Properties
Globularity: 0.00693327	Sterimol/B1: 2.37433	Sterimol/B2: 2.3748	Sterimol/B3: 3.259
Sterimol/B4: 5.60237	Sterimol/L: 13.7767

Surface and Volume Properties
Accessible surface: 420.012	Positive charged surface: 251.215	Negative charged surface: 162.828	Volume: 203.25
Hydrophobic surface: 321.389	Hydrophilic surface: 98.623

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.