MMsINC Database Search


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MMsINC code: MMs01738716

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

[nH]1c2c(ncnc2NCc2ccccc2)c2cc(ccc12)C

InChI:

InChI=1/C18H16N4/c1-12-7-8-15-14(9-12)16-17(22-15)18(21-11-20-16)19-10-13-5-3-2-4-6-13/h2-9,11,22H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1964 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -4.74266	SlogP: 4.29802	Reactive groups: 0

Topological Properties
Globularity: 0.0379918	Sterimol/B1: 3.61489	Sterimol/B2: 3.62057	Sterimol/B3: 4.04152
Sterimol/B4: 6.28663	Sterimol/L: 17.1841

Surface and Volume Properties
Accessible surface: 558.568	Positive charged surface: 345.393	Negative charged surface: 207.546	Volume: 287.375
Hydrophobic surface: 455.261	Hydrophilic surface: 103.307

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