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MMsINC code: MMs02701512

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1c2c(ncnc2NC2CC2c2ccccc2)c2c1cccc2

InChI:

InChI=1/C19H16N4/c1-2-6-12(7-3-1)14-10-16(14)23-19-18-17(20-11-21-19)13-8-4-5-9-15(13)22-18/h1-9,11,14,16,22H,10H2,(H,20,21,23)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5801 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.55538	SlogP: 4.0791	Reactive groups: 0

Topological Properties
Globularity: 0.059314	Sterimol/B1: 3.08618	Sterimol/B2: 4.44034	Sterimol/B3: 5.0575
Sterimol/B4: 5.28347	Sterimol/L: 17.9262

Surface and Volume Properties
Accessible surface: 566.086	Positive charged surface: 331.608	Negative charged surface: 228.716	Volume: 298.375
Hydrophobic surface: 447.27	Hydrophilic surface: 118.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.