MMsINC Database Search


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MMsINC code: MMs02487067

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1ccccc1\C=N\Nc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C17H16N4/c1-12-6-5-8-15-13(2)10-16(20-17(12)15)21-19-11-14-7-3-4-9-18-14/h3-11H,1-2H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.334 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.43588	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.00536941	Sterimol/B1: 2.41825	Sterimol/B2: 2.50904	Sterimol/B3: 2.51255
Sterimol/B4: 7.799	Sterimol/L: 15.9639

Surface and Volume Properties
Accessible surface: 545.583	Positive charged surface: 351.16	Negative charged surface: 189.113	Volume: 281.75
Hydrophobic surface: 461.426	Hydrophilic surface: 84.157

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.