MMsINC Database Search


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MMsINC code: MMs02329333

Type: Neutral
Formula: C₁₄H₁₈N₃+

SMILES:

[NH2+]=C1N(C=Nc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C14H17N3/c15-14-12-8-4-5-9-13(12)16-10-17(14)11-6-2-1-3-7-11/h4-5,8-11,15H,1-3,6-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.41106 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.62925	SlogP: 1.5004	Reactive groups: 0

Topological Properties
Globularity: 0.0913162	Sterimol/B1: 3.42036	Sterimol/B2: 3.6348	Sterimol/B3: 3.63567
Sterimol/B4: 4.75279	Sterimol/L: 14.3029

Surface and Volume Properties
Accessible surface: 449.168	Positive charged surface: 321.639	Negative charged surface: 127.529	Volume: 241.625
Hydrophobic surface: 378.823	Hydrophilic surface: 70.345

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02329334
NCID-ZINC01699132