MMsINC Database Search


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MMsINC code: MMs02919268

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄O

SMILES:

Clc1cccc(Cl)c1Cn1nc(C)c(NC(=O)c2ccncc2)c1C

InChI:

InChI=1/C18H16Cl2N4O/c1-11-17(22-18(25)13-6-8-21-9-7-13)12(2)24(23-11)10-14-15(19)4-3-5-16(14)20/h3-9H,10H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.946 kcal/mol

Physical Properties
Molecular Weight: 375.259 g/mol	logS: -4.29004	SlogP: 4.76874	Reactive groups: 0

Topological Properties
Globularity: 0.0750494	Sterimol/B1: 2.11349	Sterimol/B2: 2.80538	Sterimol/B3: 4.61091
Sterimol/B4: 7.44197	Sterimol/L: 16.7718

Surface and Volume Properties
Accessible surface: 588.861	Positive charged surface: 331.761	Negative charged surface: 257.1	Volume: 331.625
Hydrophobic surface: 522.124	Hydrophilic surface: 66.737

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.