MMsINC Database Search


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MMsINC code: MMs01980272

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(c2cc(ccc2nc1Nc1ncccc1)C)-c1ccccc1

InChI:

InChI=1/C20H16N4/c1-14-10-11-17-16(13-14)19(15-7-3-2-4-8-15)24-20(22-17)23-18-9-5-6-12-21-18/h2-13H,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7359 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -6.2787	SlogP: 4.74382	Reactive groups: 0

Topological Properties
Globularity: 0.0241084	Sterimol/B1: 2.40476	Sterimol/B2: 2.70306	Sterimol/B3: 3.12721
Sterimol/B4: 9.2543	Sterimol/L: 15.7287

Surface and Volume Properties
Accessible surface: 566.739	Positive charged surface: 342.995	Negative charged surface: 216.51	Volume: 310.375
Hydrophobic surface: 496.804	Hydrophilic surface: 69.935

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.