MMsINC Database Search


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MMsINC code: MMs00066355

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

o1c2c(nc1-c1cc3nc([nH]c3cc1)-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C20H14N4O/c21-14-8-5-12(6-9-14)19-22-15-10-7-13(11-17(15)23-19)20-24-16-3-1-2-4-18(16)25-20/h1-11H,21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7515 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -7.52679	SlogP: 4.6203	Reactive groups: 0

Topological Properties
Globularity: 3.10084e-07	Sterimol/B1: 2.10299	Sterimol/B2: 2.1032	Sterimol/B3: 4.20156
Sterimol/B4: 5.28958	Sterimol/L: 20.3866

Surface and Volume Properties
Accessible surface: 591.104	Positive charged surface: 336.128	Negative charged surface: 254.976	Volume: 310
Hydrophobic surface: 455.415	Hydrophilic surface: 135.689

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.