MMsINC Database Search


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MMsINC code: MMs00179661

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n12nc(cc1-c1c(NC2c2cccnc2)c(ccc1)C)C

InChI:

InChI=1/C17H16N4/c1-11-5-3-7-14-15-9-12(2)20-21(15)17(19-16(11)14)13-6-4-8-18-10-13/h3-10,17,19H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.395 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -2.91976	SlogP: 3.62984	Reactive groups: 0

Topological Properties
Globularity: 0.0820517	Sterimol/B1: 1.969	Sterimol/B2: 3.47262	Sterimol/B3: 3.56943
Sterimol/B4: 9.29688	Sterimol/L: 13.2032

Surface and Volume Properties
Accessible surface: 515.198	Positive charged surface: 329.852	Negative charged surface: 185.346	Volume: 275.5
Hydrophobic surface: 476.642	Hydrophilic surface: 38.556

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.