MMsINC Database Search


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MMsINC code: MMs00116331

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1nn(c2c1cccc2)C(\N=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16N4/c1-3-9-16(10-4-1)15-21-20(17-11-5-2-6-12-17)24-19-14-8-7-13-18(19)22-23-24/h1-15,20H/b21-15+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0106 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -4.59452	SlogP: 4.1928	Reactive groups: 0

Topological Properties
Globularity: 0.160022	Sterimol/B1: 3.89297	Sterimol/B2: 3.94441	Sterimol/B3: 4.09805
Sterimol/B4: 8.10385	Sterimol/L: 15.3186

Surface and Volume Properties
Accessible surface: 585.859	Positive charged surface: 299.714	Negative charged surface: 286.145	Volume: 313.25
Hydrophobic surface: 519.352	Hydrophilic surface: 66.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.