MMsINC Database Search


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MMsINC code: MMs03519241

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

OC=1N(C(=O)c2c(cccc2)C=1\C=N\c1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C21H16N4O2/c1-14-7-9-15(10-8-14)25-19(26)17-6-3-2-5-16(17)18(20(25)27)13-24-21-22-11-4-12-23-21/h2-13,27H,1H3/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.876 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.54643	SlogP: 4.07452	Reactive groups: 0

Topological Properties
Globularity: 0.0289024	Sterimol/B1: 3.37019	Sterimol/B2: 3.47981	Sterimol/B3: 3.96946
Sterimol/B4: 8.75159	Sterimol/L: 17.9188

Surface and Volume Properties
Accessible surface: 602.384	Positive charged surface: 377.61	Negative charged surface: 224.773	Volume: 337.5
Hydrophobic surface: 499.097	Hydrophilic surface: 103.287

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.