MMsINC Database Search


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MMsINC code: MMs01815006

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C(=O)c1cc(Nc2nc(nc3c2cccc3)-c2ncccc2)ccc1)C

InChI:

InChI=1/C21H16N4O2/c1-27-21(26)14-7-6-8-15(13-14)23-19-16-9-2-3-10-17(16)24-20(25-19)18-11-4-5-12-22-18/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)=108.902 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.84405	SlogP: 4.222	Reactive groups: 0

Topological Properties
Globularity: 0.0280914	Sterimol/B1: 2.56461	Sterimol/B2: 4.16592	Sterimol/B3: 6.98237
Sterimol/B4: 7.15823	Sterimol/L: 16.4594

Surface and Volume Properties
Accessible surface: 611.873	Positive charged surface: 392	Negative charged surface: 214.329	Volume: 338.375
Hydrophobic surface: 518.39	Hydrophilic surface: 93.483

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.