MMsINC Database Search


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MMsINC code: MMs00292535

Type: Neutral
Formula: C₁₅H₁₅N₄+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1\C=C/c1ccc(N)cc1

InChI:

InChI=1/C15H14N4/c16-11-4-1-10(2-5-11)3-8-15-18-13-7-6-12(17)9-14(13)19-15/h1-9H,16-17H2,(H,18,19)/p+1/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5691 kcal/mol

Physical Properties
Molecular Weight: 251.313 g/mol	logS: -3.30105	SlogP: 2.3168	Reactive groups: 0

Topological Properties
Globularity: 0.0783297	Sterimol/B1: 2.43584	Sterimol/B2: 4.76586	Sterimol/B3: 4.85258
Sterimol/B4: 5.45593	Sterimol/L: 12.861

Surface and Volume Properties
Accessible surface: 491.59	Positive charged surface: 338.616	Negative charged surface: 152.975	Volume: 251.5
Hydrophobic surface: 314.836	Hydrophilic surface: 176.754

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

MMs00292538
ASINEX-ZINC03897526