MMsINC Database Search


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MMsINC code: MMs02815174

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1Nc2c3c4cc(N=C=O)ccc4n(c3ccc2-n2c1ccc2)CC

InChI:

InChI=1/C20H14N4O2/c1-2-23-14-6-5-12(21-11-25)10-13(14)18-15(23)7-8-16-19(18)22-20(26)17-4-3-9-24(16)17/h3-10H,2H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6352 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -4.31149	SlogP: 4.4045	Reactive groups: 1

Topological Properties
Globularity: 0.0195517	Sterimol/B1: 2.04237	Sterimol/B2: 2.43768	Sterimol/B3: 3.42982
Sterimol/B4: 9.45085	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 561.462	Positive charged surface: 278.306	Negative charged surface: 271.791	Volume: 314.125
Hydrophobic surface: 358.524	Hydrophilic surface: 202.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.