MMsINC Database Search


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MMsINC code: MMs00075620

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1ccc(Cl)cc1NCc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H13Cl2N3/c1-20-14-5-3-2-4-12(14)19-15(20)9-18-13-8-10(16)6-7-11(13)17/h2-8,18H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3833 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -4.56335	SlogP: 5.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0848681	Sterimol/B1: 2.18102	Sterimol/B2: 4.36036	Sterimol/B3: 4.7789
Sterimol/B4: 6.4103	Sterimol/L: 15.7997

Surface and Volume Properties
Accessible surface: 527.207	Positive charged surface: 253.97	Negative charged surface: 273.237	Volume: 271.625
Hydrophobic surface: 491.802	Hydrophilic surface: 35.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00075621
ASINEX-ZINC00103945