MMsINC Database Search


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MMsINC code: MMs00984207

Type: Neutral
Formula: C₁₇H₁₃ClN₄O₂

SMILES:

Clc1ccc(nc1)NC(=O)Cn1ncc2c1-c1c(OC2)cccc1

InChI:

InChI=1/C17H13ClN4O2/c18-12-5-6-15(19-8-12)21-16(23)9-22-17-11(7-20-22)10-24-14-4-2-1-3-13(14)17/h1-8H,9-10H2,(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4184 kcal/mol

Physical Properties
Molecular Weight: 340.77 g/mol	logS: -4.06673	SlogP: 3.6624	Reactive groups: 0

Topological Properties
Globularity: 0.121429	Sterimol/B1: 2.89961	Sterimol/B2: 3.45757	Sterimol/B3: 5.04364
Sterimol/B4: 8.30962	Sterimol/L: 15.2616

Surface and Volume Properties
Accessible surface: 563.683	Positive charged surface: 332.771	Negative charged surface: 230.911	Volume: 299.5
Hydrophobic surface: 465.973	Hydrophilic surface: 97.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.