MMsINC Database Search


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MMsINC code: MMs00001225

Type: Neutral
Formula: C₁₆H₁₆N₃+

SMILES:

[NH2+]1CCc2c([nH]c3c2cccc3)C1c1ccncc1

InChI:

InChI=1/C16H15N3/c1-2-4-14-12(3-1)13-7-10-18-15(16(13)19-14)11-5-8-17-9-6-11/h1-6,8-9,15,18-19H,7,10H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4756 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -2.23744	SlogP: 1.86727	Reactive groups: 0

Topological Properties
Globularity: 0.113555	Sterimol/B1: 3.69481	Sterimol/B2: 3.84307	Sterimol/B3: 3.95595
Sterimol/B4: 6.11838	Sterimol/L: 13.854

Surface and Volume Properties
Accessible surface: 477.46	Positive charged surface: 347.22	Negative charged surface: 124.597	Volume: 255.5
Hydrophobic surface: 403.636	Hydrophilic surface: 73.824

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

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:

Ions/Tautomers related molecules

MMs00001226
ACDBLOCKS-ZINC03127843