MMsINC Database Search


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MMsINC code: MMs00015937

Type: Neutral
Formula: C₁₄H₁₃N₄+

SMILES:

[N+](#N)c1ccc(N=Nc2ccccc2C)cc1C

InChI:

InChI=1/C14H13N4/c1-10-5-3-4-6-14(10)18-17-12-7-8-13(16-15)11(2)9-12/h3-9H,1-2H3/q+1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1456 kcal/mol

Physical Properties
Molecular Weight: 237.286 g/mol	logS: -3.63924	SlogP: 5.20342	Reactive groups: 0

Topological Properties
Globularity: 0.00735575	Sterimol/B1: 2.10528	Sterimol/B2: 2.11628	Sterimol/B3: 2.51232
Sterimol/B4: 6.76854	Sterimol/L: 15.4454

Surface and Volume Properties
Accessible surface: 483.238	Positive charged surface: 244.829	Negative charged surface: 238.409	Volume: 239.75
Hydrophobic surface: 424.512	Hydrophilic surface: 58.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.