MMsINC Database Search


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MMsINC code: MMs01745330

Type: Neutral
Formula: C₁₉H₁₂ClN₃O

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ncccc2)cc1

InChI:

InChI=1/C19H12ClN3O/c20-13-8-10-14(11-9-13)24-19-15-5-1-2-6-16(15)22-18(23-19)17-7-3-4-12-21-17/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8919 kcal/mol

Physical Properties
Molecular Weight: 333.778 g/mol	logS: -6.359	SlogP: 5.1375	Reactive groups: 0

Topological Properties
Globularity: 0.0733243	Sterimol/B1: 3.56833	Sterimol/B2: 3.71221	Sterimol/B3: 3.73648
Sterimol/B4: 8.5656	Sterimol/L: 14.9199

Surface and Volume Properties
Accessible surface: 568.394	Positive charged surface: 298.588	Negative charged surface: 264.131	Volume: 304.125
Hydrophobic surface: 515.882	Hydrophilic surface: 52.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.