MMsINC Database Search


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MMsINC code: MMs03448169

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₅O

SMILES:

Clc1cc(Cl)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H13Cl2N5O/c20-12-6-5-11(15(21)7-12)9-23-26-19(27)18-8-17(24-25-18)14-10-22-16-4-2-1-3-13(14)16/h1-10,22H,(H,24,25)(H,26,27)/b23-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5583 kcal/mol

Physical Properties
Molecular Weight: 398.253 g/mol	logS: -6.28077	SlogP: 4.6287	Reactive groups: 0

Topological Properties
Globularity: 1.91727e-07	Sterimol/B1: 2.10006	Sterimol/B2: 2.10075	Sterimol/B3: 2.54951
Sterimol/B4: 6.30496	Sterimol/L: 22.4034

Surface and Volume Properties
Accessible surface: 638.551	Positive charged surface: 290.942	Negative charged surface: 336.251	Volume: 342.25
Hydrophobic surface: 463.398	Hydrophilic surface: 175.153

Pharmacophoric Properties
Hydrogen bond donors: 4	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.