MMsINC Database Search


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MMsINC code: MMs02660578

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂

SMILES:

Clc1cc(-c2nc(nc(n2)N)Nc2ccc(OC)cc2)c(O)cc1

InChI:

InChI=1/C16H14ClN5O2/c1-24-11-5-3-10(4-6-11)19-16-21-14(20-15(18)22-16)12-8-9(17)2-7-13(12)23/h2-8,23H,1H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0311 kcal/mol

Physical Properties
Molecular Weight: 343.774 g/mol	logS: -6.10326	SlogP: 3.232	Reactive groups: 0

Topological Properties
Globularity: 0.0190568	Sterimol/B1: 2.53863	Sterimol/B2: 3.37285	Sterimol/B3: 4.19362
Sterimol/B4: 6.17264	Sterimol/L: 18.1869

Surface and Volume Properties
Accessible surface: 575.712	Positive charged surface: 349.836	Negative charged surface: 219.627	Volume: 301.625
Hydrophobic surface: 398.882	Hydrophilic surface: 176.83

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.