MMsINC Database Search


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MMsINC code: MMs01781925

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc2c3N=CN(CCc4c5c([nH]c4)cccc5)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C20H15ClN4O/c21-13-5-6-17-15(9-13)18-19(24-17)20(26)25(11-23-18)8-7-12-10-22-16-4-2-1-3-14(12)16/h1-6,9-11,22,24H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7747 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -5.27812	SlogP: 4.66087	Reactive groups: 0

Topological Properties
Globularity: 0.0114573	Sterimol/B1: 2.56405	Sterimol/B2: 2.667	Sterimol/B3: 2.83237
Sterimol/B4: 6.64737	Sterimol/L: 19.0075

Surface and Volume Properties
Accessible surface: 601.174	Positive charged surface: 310.648	Negative charged surface: 280.537	Volume: 326.25
Hydrophobic surface: 456.575	Hydrophilic surface: 144.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.