MMsINC Database Search


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MMsINC code: MMs03012175

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1NCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C20H16N4/c1-2-6-16(7-3-1)19-23-18-9-5-4-8-17(18)20(24-19)22-14-15-10-12-21-13-11-15/h1-13H,14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7002 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.43756	SlogP: 4.5703	Reactive groups: 0

Topological Properties
Globularity: 0.0492943	Sterimol/B1: 2.85259	Sterimol/B2: 3.6215	Sterimol/B3: 3.62363
Sterimol/B4: 10.1744	Sterimol/L: 15.8927

Surface and Volume Properties
Accessible surface: 580.534	Positive charged surface: 348.337	Negative charged surface: 221.125	Volume: 312.875
Hydrophobic surface: 522.278	Hydrophilic surface: 58.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.