MMsINC Database Search


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MMsINC code: MMs01450968

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O1c2cc(Nc3nc(nc4c3cccc4)-c3cccnc3)ccc2OC1

InChI:

InChI=1/C20H14N4O2/c1-2-6-16-15(5-1)20(24-19(23-16)13-4-3-9-21-11-13)22-14-7-8-17-18(10-14)26-12-25-17/h1-11H,12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7301 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.44862	SlogP: 4.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0378873	Sterimol/B1: 2.49356	Sterimol/B2: 3.08575	Sterimol/B3: 3.34135
Sterimol/B4: 10.4473	Sterimol/L: 15.0367

Surface and Volume Properties
Accessible surface: 564.231	Positive charged surface: 352.543	Negative charged surface: 200.873	Volume: 313.75
Hydrophobic surface: 454.972	Hydrophilic surface: 109.259

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.