MMsINC Database Search


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MMsINC code: MMs00338820

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n12nc(cc1-c1cc(ccc1NC2c1cccnc1)C)C

InChI:

InChI=1/C17H16N4/c1-11-5-6-15-14(8-11)16-9-12(2)20-21(16)17(19-15)13-4-3-7-18-10-13/h3-10,17,19H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3312 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.23321	SlogP: 3.62984	Reactive groups: 0

Topological Properties
Globularity: 0.174047	Sterimol/B1: 3.06256	Sterimol/B2: 4.92438	Sterimol/B3: 5.10531
Sterimol/B4: 6.4845	Sterimol/L: 13.1564

Surface and Volume Properties
Accessible surface: 513.33	Positive charged surface: 333.801	Negative charged surface: 179.529	Volume: 273.625
Hydrophobic surface: 452.836	Hydrophilic surface: 60.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.