MMsINC Database Search


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MMsINC code: MMs01215154

Type: Neutral
Formula: C₁₆H₁₅N₂+

SMILES:

[NH3+]Cc1c2c(ccnc2)c(cc1)-c1ccccc1

InChI:

InChI=1/C16H14N2/c17-10-13-6-7-14(12-4-2-1-3-5-12)15-8-9-18-11-16(13)15/h1-9,11H,10,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0707 kcal/mol

Physical Properties
Molecular Weight: 235.31 g/mol	logS: -4.07153	SlogP: 2.9101	Reactive groups: 0

Topological Properties
Globularity: 0.099668	Sterimol/B1: 3.59964	Sterimol/B2: 3.79206	Sterimol/B3: 3.85679
Sterimol/B4: 6.05421	Sterimol/L: 14.0896

Surface and Volume Properties
Accessible surface: 468.36	Positive charged surface: 328.318	Negative charged surface: 130.31	Volume: 245.875
Hydrophobic surface: 372.408	Hydrophilic surface: 95.952

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

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Ions/Tautomers related molecules

MMs01215155
COMGENEX-ZINC06836578