MMsINC Database Search


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MMsINC code: MMs02350705

Type: Neutral
Formula: C₁₉H₁₉ClN₆O

SMILES:

Clc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1OCc1cc(ccc1)C#N

InChI:

InChI=1/C19H19ClN6O/c1-19(2)25-17(22)24-18(23)26(19)14-6-7-16(15(20)9-14)27-11-13-5-3-4-12(8-13)10-21/h3-9H,11H2,1-2H3,(H4,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4125 kcal/mol

Physical Properties
Molecular Weight: 382.855 g/mol	logS: -5.71497	SlogP: 3.24258	Reactive groups: 0

Topological Properties
Globularity: 0.0635738	Sterimol/B1: 2.90618	Sterimol/B2: 4.08299	Sterimol/B3: 4.77249
Sterimol/B4: 6.84544	Sterimol/L: 18.6434

Surface and Volume Properties
Accessible surface: 647.697	Positive charged surface: 370.636	Negative charged surface: 277.061	Volume: 352.375
Hydrophobic surface: 374.806	Hydrophilic surface: 272.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.