MMsINC Database Search


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MMsINC code: MMs03929677

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

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

InChI:

InChI=1/C20H14N4O/c1-25-13-8-6-12(7-9-13)20-23-18-10-16-17(11-19(18)24-20)22-15-5-3-2-4-14(15)21-16/h2-11H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.22 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -5.6553	SlogP: 4.3349	Reactive groups: 0

Topological Properties
Globularity: 0.00148271	Sterimol/B1: 2.3744	Sterimol/B2: 2.37473	Sterimol/B3: 3.45287
Sterimol/B4: 4.75388	Sterimol/L: 20.5194

Surface and Volume Properties
Accessible surface: 586.79	Positive charged surface: 360.35	Negative charged surface: 226.441	Volume: 310.125
Hydrophobic surface: 483.355	Hydrophilic surface: 103.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.