MMsINC Database Search


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MMsINC code: MMs02008221

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C21H16N4O3/c1-13-3-4-14(17-11-25-8-2-7-22-21(25)24-17)9-16(13)23-20(26)15-5-6-18-19(10-15)28-12-27-18/h2-11H,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.347 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.54384	SlogP: 4.02612	Reactive groups: 0

Topological Properties
Globularity: 0.0100192	Sterimol/B1: 2.33846	Sterimol/B2: 2.59788	Sterimol/B3: 2.74392
Sterimol/B4: 10.2389	Sterimol/L: 18.4664

Surface and Volume Properties
Accessible surface: 624.826	Positive charged surface: 376.733	Negative charged surface: 248.093	Volume: 339.5
Hydrophobic surface: 451.062	Hydrophilic surface: 173.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.