MMsINC Database Search


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MMsINC code: MMs01889921

Type: Neutral
Formula: C₂₀H₁₇N₄+

SMILES:

[n+]1(ccc2n(nnc2c1\C=C\c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C20H17N4/c1-23-15-14-19-20(18(23)13-12-16-8-4-2-5-9-16)21-22-24(19)17-10-6-3-7-11-17/h2-15H,1H3/q+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.503 kcal/mol

Physical Properties
Molecular Weight: 313.384 g/mol	logS: -3.88621	SlogP: 3.7746	Reactive groups: 0

Topological Properties
Globularity: 0.0309767	Sterimol/B1: 2.24041	Sterimol/B2: 2.54894	Sterimol/B3: 3.85938
Sterimol/B4: 7.90009	Sterimol/L: 18.2434

Surface and Volume Properties
Accessible surface: 577.735	Positive charged surface: 331.906	Negative charged surface: 245.829	Volume: 313.625
Hydrophobic surface: 487.172	Hydrophilic surface: 90.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.