MMsINC Database Search


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MMsINC code: MMs02983111

Type: Neutral
Formula: C₁₈H₁₃ClN₄O

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)Nc1ccccc1C

InChI:

InChI=1/C18H13ClN4O/c1-11-4-2-3-5-14(11)23-18-20-9-12(10-21-18)17-22-15-8-13(19)6-7-16(15)24-17/h2-10H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3555 kcal/mol

Physical Properties
Molecular Weight: 336.782 g/mol	logS: -6.72023	SlogP: 4.99022	Reactive groups: 0

Topological Properties
Globularity: 0.0100748	Sterimol/B1: 2.25995	Sterimol/B2: 2.49482	Sterimol/B3: 3.31225
Sterimol/B4: 6.378	Sterimol/L: 18.6875

Surface and Volume Properties
Accessible surface: 581.055	Positive charged surface: 330.604	Negative charged surface: 250.45	Volume: 305.125
Hydrophobic surface: 502.509	Hydrophilic surface: 78.546

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

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Ions/Tautomers related molecules: no related molecules available.