MMsINC Database Search


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MMsINC code: MMs00346517

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2c(nc1)cccc2)c1ccncc1

InChI:

InChI=1/C21H16N4O/c1-14-6-7-16(20-13-23-17-4-2-3-5-18(17)24-20)12-19(14)25-21(26)15-8-10-22-11-9-15/h2-13H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.726 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -3.95158	SlogP: 4.25252	Reactive groups: 0

Topological Properties
Globularity: 0.0122894	Sterimol/B1: 2.68701	Sterimol/B2: 2.69528	Sterimol/B3: 2.70922
Sterimol/B4: 9.59868	Sterimol/L: 16.9842

Surface and Volume Properties
Accessible surface: 596.724	Positive charged surface: 367.829	Negative charged surface: 223.584	Volume: 327.125
Hydrophobic surface: 510.688	Hydrophilic surface: 86.036

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.