MMsINC Database Search


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MMsINC code: MMs02369437

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[NH2+]=C1N(CCN1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15N3/c16-15-17(13-7-3-1-4-8-13)11-12-18(15)14-9-5-2-6-10-14/h1-10,16H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9068 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.36528	SlogP: 1.1283	Reactive groups: 0

Topological Properties
Globularity: 0.0531589	Sterimol/B1: 2.78026	Sterimol/B2: 3.07192	Sterimol/B3: 3.08653
Sterimol/B4: 4.45578	Sterimol/L: 15.5486

Surface and Volume Properties
Accessible surface: 475.953	Positive charged surface: 310.496	Negative charged surface: 165.457	Volume: 247
Hydrophobic surface: 421.216	Hydrophilic surface: 54.737

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02369438
NCID-ZINC01765335