MMsINC Database Search


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MMsINC code: MMs00113954

Type: Ionized
Formula: C₁₆H₁₈N₃+

SMILES:

[NH2+](Cc1ccccc1)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C16H17N3/c1-19-15-10-6-5-9-14(15)18-16(19)12-17-11-13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8684 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.01442	SlogP: 2.7289	Reactive groups: 0

Topological Properties
Globularity: 0.054008	Sterimol/B1: 2.11437	Sterimol/B2: 3.60979	Sterimol/B3: 3.77442
Sterimol/B4: 7.49532	Sterimol/L: 16.0014

Surface and Volume Properties
Accessible surface: 518.833	Positive charged surface: 347.037	Negative charged surface: 171.796	Volume: 267.25
Hydrophobic surface: 475.406	Hydrophilic surface: 43.427

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

search links for this molecule:

Parent related molecule:

MMs00113952
ASINEX-ZINC00301579