MMsINC Database Search


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MMsINC code: MMs03927594

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C)c1ccc(OC)cc1-c1[nH]c2c(n1)cc1nc3c(nc1c2)cccc3

InChI:

InChI=1/C21H16N4O2/c1-26-12-7-8-20(27-2)13(9-12)21-24-18-10-16-17(11-19(18)25-21)23-15-6-4-3-5-14(15)22-16/h3-11H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.849 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.70568	SlogP: 4.3435	Reactive groups: 0

Topological Properties
Globularity: 0.00289182	Sterimol/B1: 2.37466	Sterimol/B2: 2.37828	Sterimol/B3: 2.47881
Sterimol/B4: 8.12101	Sterimol/L: 19.308

Surface and Volume Properties
Accessible surface: 619.019	Positive charged surface: 420.63	Negative charged surface: 198.389	Volume: 334.5
Hydrophobic surface: 521.541	Hydrophilic surface: 97.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.