MMsINC Database Search


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MMsINC code: MMs02427654

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c2c(ccc1)c(N=Nc1ccc(N(C)C)cc1)ccc2C

InChI:

InChI=1/C18H18N4/c1-13-6-11-17(16-5-4-12-19-18(13)16)21-20-14-7-9-15(10-8-14)22(2)3/h4-12H,1-3H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9117 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.9541	SlogP: 5.02462	Reactive groups: 0

Topological Properties
Globularity: 0.00562938	Sterimol/B1: 2.51236	Sterimol/B2: 2.51981	Sterimol/B3: 3.10402
Sterimol/B4: 6.92658	Sterimol/L: 17.2345

Surface and Volume Properties
Accessible surface: 563.569	Positive charged surface: 384.168	Negative charged surface: 173.809	Volume: 298.625
Hydrophobic surface: 549.611	Hydrophilic surface: 13.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.