MMsINC Database Search


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MMsINC code: MMs02361660

Type: Neutral
Formula: C₂₀H₁₆ClN₅O₂

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)\C=C\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H16ClN5O2/c21-15-9-7-14(8-10-15)18-17(24-20(23)25-19(18)22)4-2-1-3-13-5-11-16(12-6-13)26(27)28/h1-12H,(H4,22,23,24,25)/b3-1+,4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5107 kcal/mol

Physical Properties
Molecular Weight: 393.834 g/mol	logS: -8.12632	SlogP: 4.5962	Reactive groups: 0

Topological Properties
Globularity: 0.023152	Sterimol/B1: 3.32223	Sterimol/B2: 3.5194	Sterimol/B3: 4.86504
Sterimol/B4: 9.17916	Sterimol/L: 18.5516

Surface and Volume Properties
Accessible surface: 660.449	Positive charged surface: 312.708	Negative charged surface: 346.401	Volume: 353.5
Hydrophobic surface: 414.494	Hydrophilic surface: 245.955

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: 1

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Ions/Tautomers related molecules: no related molecules available.