MMsINC Database Search


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MMsINC code: MMs02679747

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NCC(OCC)=O

InChI:

InChI=1/C18H18ClN3O2/c1-3-24-16(23)10-20-18-17(13-5-7-14(19)8-6-13)21-15-9-4-12(2)11-22(15)18/h4-9,11,20H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.457 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -4.60524	SlogP: 4.0661	Reactive groups: 1

Topological Properties
Globularity: 0.0349421	Sterimol/B1: 2.51829	Sterimol/B2: 3.03763	Sterimol/B3: 3.15585
Sterimol/B4: 9.90213	Sterimol/L: 15.7386

Surface and Volume Properties
Accessible surface: 606.981	Positive charged surface: 331.107	Negative charged surface: 275.874	Volume: 320.375
Hydrophobic surface: 520.358	Hydrophilic surface: 86.623

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.