MMsINC Database Search


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MMsINC code: MMs00442215

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[NH3+]Cc1cc(ccc1)Cn1nc(cc1C)C

InChI:

InChI=1/C13H17N3/c1-10-6-11(2)16(15-10)9-13-5-3-4-12(7-13)8-14/h3-7H,8-9,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4723 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -1.75014	SlogP: 1.82294	Reactive groups: 0

Topological Properties
Globularity: 0.101111	Sterimol/B1: 2.1534	Sterimol/B2: 3.02248	Sterimol/B3: 3.97733
Sterimol/B4: 7.61106	Sterimol/L: 11.856

Surface and Volume Properties
Accessible surface: 474.718	Positive charged surface: 338.229	Negative charged surface: 136.489	Volume: 236.125
Hydrophobic surface: 371.938	Hydrophilic surface: 102.78

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

MMs00442216
ASINEX-ZINC06677814