MMsINC Database Search


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MMsINC code: MMs00048238

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ncccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C12H10ClN3O/c13-11-10(7-4-8-14-11)16-12(17)15-9-5-2-1-3-6-9/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9949 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -3.03946	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0401506	Sterimol/B1: 2.82519	Sterimol/B2: 3.01452	Sterimol/B3: 3.16739
Sterimol/B4: 5.55599	Sterimol/L: 14.4164

Surface and Volume Properties
Accessible surface: 456.333	Positive charged surface: 243.074	Negative charged surface: 213.259	Volume: 221.625
Hydrophobic surface: 381.52	Hydrophilic surface: 74.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.