MMsINC Database Search


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MMsINC code: MMs02170463

Type: Neutral
Formula: C₁₆H₁₆ClN₅

SMILES:

Clc1ccc(cc1)\C=N\Nc1nc2n(nc(c2c(c1)C)C)C

InChI:

InChI=1/C16H16ClN5/c1-10-8-14(19-16-15(10)11(2)21-22(16)3)20-18-9-12-4-6-13(17)7-5-12/h4-9H,1-3H3,(H,19,20)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2826 kcal/mol

Physical Properties
Molecular Weight: 313.792 g/mol	logS: -4.99542	SlogP: 4.04374	Reactive groups: 0

Topological Properties
Globularity: 0.00705774	Sterimol/B1: 2.47009	Sterimol/B2: 2.50648	Sterimol/B3: 2.50984
Sterimol/B4: 7.76394	Sterimol/L: 17.6084

Surface and Volume Properties
Accessible surface: 577.827	Positive charged surface: 338.489	Negative charged surface: 233.281	Volume: 299.75
Hydrophobic surface: 498.223	Hydrophilic surface: 79.604

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.