MMsINC Database Search


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MMsINC code: MMs01745020

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

o1cccc1-c1nc2nc3c(nc2n1Cc1ccc(cc1)C)cccc3

InChI:

InChI=1/C21H16N4O/c1-14-8-10-15(11-9-14)13-25-20(18-7-4-12-26-18)24-19-21(25)23-17-6-3-2-5-16(17)22-19/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.397 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -7.96684	SlogP: 4.86262	Reactive groups: 0

Topological Properties
Globularity: 0.0930488	Sterimol/B1: 2.15755	Sterimol/B2: 2.28137	Sterimol/B3: 5.13319
Sterimol/B4: 10.0962	Sterimol/L: 14.6546

Surface and Volume Properties
Accessible surface: 593.812	Positive charged surface: 335.092	Negative charged surface: 258.72	Volume: 329.75
Hydrophobic surface: 516.341	Hydrophilic surface: 77.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.