MMsINC Database Search


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MMsINC code: MMs00666112

Type: Neutral
Formula: C₁₈H₁₁Cl₃N₄O

SMILES:

Clc1cccc(Cl)c1Cn1c2ncnc(Oc3ccc(Cl)cc3)c2nc1

InChI:

InChI=1/C18H11Cl3N4O/c19-11-4-6-12(7-5-11)26-18-16-17(22-9-23-18)25(10-24-16)8-13-14(20)2-1-3-15(13)21/h1-7,9-10H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2444 kcal/mol

Physical Properties
Molecular Weight: 405.672 g/mol	logS: -7.43069	SlogP: 5.8935	Reactive groups: 0

Topological Properties
Globularity: 0.0961461	Sterimol/B1: 2.54002	Sterimol/B2: 3.15362	Sterimol/B3: 5.08492
Sterimol/B4: 6.33236	Sterimol/L: 17.2721

Surface and Volume Properties
Accessible surface: 595.123	Positive charged surface: 290.21	Negative charged surface: 304.913	Volume: 336.125
Hydrophobic surface: 518.863	Hydrophilic surface: 76.26

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.