MMsINC Database Search


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MMsINC code: MMs01603155

Type: Neutral
Formula: C₁₉H₁₅ClN₆

SMILES:

Clc1ccc(cc1)\C=N\Nc1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C19H15ClN6/c1-13-23-18(25-21-11-14-7-9-15(20)10-8-14)17-12-22-26(19(17)24-13)16-5-3-2-4-6-16/h2-12H,1H3,(H,23,24,25)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.21 kcal/mol

Physical Properties
Molecular Weight: 362.824 g/mol	logS: -5.7127	SlogP: 4.22332	Reactive groups: 0

Topological Properties
Globularity: 0.00855573	Sterimol/B1: 1.97687	Sterimol/B2: 2.54028	Sterimol/B3: 3.03337
Sterimol/B4: 7.85036	Sterimol/L: 20.894

Surface and Volume Properties
Accessible surface: 633.14	Positive charged surface: 347.442	Negative charged surface: 280.936	Volume: 336.625
Hydrophobic surface: 551.14	Hydrophilic surface: 82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.