MMsINC Database Search


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MMsINC code: MMs03945414

Type: Neutral
Formula: C₂₀H₁₅N₄O+

SMILES:

o1c2c(nc1-c1cc3[nH]c([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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4603 kcal/mol

Physical Properties
Molecular Weight: 327.367 g/mol	logS: -7.5024	SlogP: 4.0394	Reactive groups: 0

Topological Properties
Globularity: 0.000131332	Sterimol/B1: 2.17535	Sterimol/B2: 2.17848	Sterimol/B3: 4.23655
Sterimol/B4: 5.14547	Sterimol/L: 20.4281

Surface and Volume Properties
Accessible surface: 585.665	Positive charged surface: 353.111	Negative charged surface: 232.555	Volume: 312.75
Hydrophobic surface: 422.063	Hydrophilic surface: 163.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.