MMsINC Database Search


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MMsINC code: MMs02197593

Type: Neutral
Formula: C₁₄H₁₁N₄+

SMILES:

[nH+]1c2ncccc2[nH]c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H10N4/c1-2-5-11-9(4-1)10(8-16-11)13-17-12-6-3-7-15-14(12)18-13/h1-8,16H,(H,15,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8984 kcal/mol

Physical Properties
Molecular Weight: 235.27 g/mol	logS: -4.73467	SlogP: 2.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0168082	Sterimol/B1: 2.21774	Sterimol/B2: 2.54675	Sterimol/B3: 2.89287
Sterimol/B4: 6.50553	Sterimol/L: 14.5115

Surface and Volume Properties
Accessible surface: 445.233	Positive charged surface: 274.68	Negative charged surface: 165.744	Volume: 226.625
Hydrophobic surface: 315.417	Hydrophilic surface: 129.816

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

MMs02197594
NANOSIN-ZINC01512992