MMsINC Database Search


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MMsINC code: MMs01981525

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1)C

InChI:

InChI=1/C21H16N4O2/c1-27-21(26)14-8-10-16(11-9-14)23-20-17-6-2-3-7-18(17)24-19(25-20)15-5-4-12-22-13-15/h2-13H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7522 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.87525	SlogP: 4.222	Reactive groups: 0

Topological Properties
Globularity: 0.0244832	Sterimol/B1: 2.19112	Sterimol/B2: 3.54021	Sterimol/B3: 5.87549
Sterimol/B4: 7.1476	Sterimol/L: 16.9876

Surface and Volume Properties
Accessible surface: 611.544	Positive charged surface: 389.362	Negative charged surface: 211.087	Volume: 338
Hydrophobic surface: 514.02	Hydrophilic surface: 97.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.