MMsINC Database Search


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MMsINC code: MMs03011302

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1n(CC)c(-n2c3c(nc2)cccc3)cc1-c1ccccc1

InChI:

InChI=1/C18H16N4/c1-2-22-18(12-16(20-22)14-8-4-3-5-9-14)21-13-19-15-10-6-7-11-17(15)21/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1992 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.88615	SlogP: 4.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0703056	Sterimol/B1: 2.20629	Sterimol/B2: 2.42072	Sterimol/B3: 4.98296
Sterimol/B4: 8.09527	Sterimol/L: 15.4157

Surface and Volume Properties
Accessible surface: 532.891	Positive charged surface: 313.119	Negative charged surface: 219.772	Volume: 289.125
Hydrophobic surface: 464.05	Hydrophilic surface: 68.841

Pharmacophoric Properties
Hydrogen bond donors: 0	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.