MMsINC Database Search


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MMsINC code: MMs01828339

Type: Neutral
Formula: C₂₀H₁₄ClN₅O₂

SMILES:

Clc1ccc(cc1)C(OCCn1c2nc3c(nc2c(C#N)c1N)cccc3)=O

InChI:

InChI=1/C20H14ClN5O2/c21-13-7-5-12(6-8-13)20(27)28-10-9-26-18(23)14(11-22)17-19(26)25-16-4-2-1-3-15(16)24-17/h1-8H,9-10,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.542 kcal/mol

Physical Properties
Molecular Weight: 391.818 g/mol	logS: -5.83984	SlogP: 3.81518	Reactive groups: 0

Topological Properties
Globularity: 0.0485027	Sterimol/B1: 3.29418	Sterimol/B2: 3.69993	Sterimol/B3: 4.01672
Sterimol/B4: 9.33169	Sterimol/L: 19.236

Surface and Volume Properties
Accessible surface: 647.825	Positive charged surface: 331.686	Negative charged surface: 316.139	Volume: 347.75
Hydrophobic surface: 453.087	Hydrophilic surface: 194.738

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.