MMsINC Database Search


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MMsINC code: MMs03311767

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₃

SMILES:

Clc1cc(N2NC(C)=C(\C=N\NC(=O)c3ccccc3O)C2=O)ccc1

InChI:

InChI=1/C18H15ClN4O3/c1-11-15(10-20-21-17(25)14-7-2-3-8-16(14)24)18(26)23(22-11)13-6-4-5-12(19)9-13/h2-10,22,24H,1H3,(H,21,25)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.054 kcal/mol

Physical Properties
Molecular Weight: 370.796 g/mol	logS: -4.46748	SlogP: 2.5866	Reactive groups: 0

Topological Properties
Globularity: 0.00239615	Sterimol/B1: 2.0414	Sterimol/B2: 2.22264	Sterimol/B3: 2.51717
Sterimol/B4: 9.08402	Sterimol/L: 20.3658

Surface and Volume Properties
Accessible surface: 622.027	Positive charged surface: 321.039	Negative charged surface: 300.988	Volume: 327.5
Hydrophobic surface: 465.772	Hydrophilic surface: 156.255

Pharmacophoric Properties
Hydrogen bond donors: 3	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.