MMsINC Database Search


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MMsINC code: MMs00321452

Type: Neutral
Formula: C₁₄H₁₅N₄+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1Cc1ccc(N)cc1

InChI:

InChI=1/C14H14N4/c15-10-3-1-9(2-4-10)7-14-17-12-6-5-11(16)8-13(12)18-14/h1-6,8H,7,15-16H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1071 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -2.8567	SlogP: 1.73717	Reactive groups: 0

Topological Properties
Globularity: 0.0661791	Sterimol/B1: 2.44113	Sterimol/B2: 3.70629	Sterimol/B3: 4.85111
Sterimol/B4: 5.21988	Sterimol/L: 14.4429

Surface and Volume Properties
Accessible surface: 483.259	Positive charged surface: 343.895	Negative charged surface: 139.365	Volume: 239.25
Hydrophobic surface: 297.65	Hydrophilic surface: 185.609

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

MMs00321453
ASINEX-ZINC04243978