MMsINC Database Search


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MMsINC code: MMs03945495

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C(NCCc1ccccc1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H15N3O/c20-16(17-11-10-12-6-2-1-3-7-12)15-18-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2,(H,17,20)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4896 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -3.58751	SlogP: 1.95447	Reactive groups: 0

Topological Properties
Globularity: 0.0358863	Sterimol/B1: 3.61708	Sterimol/B2: 3.61984	Sterimol/B3: 3.70336
Sterimol/B4: 4.29349	Sterimol/L: 18.3318

Surface and Volume Properties
Accessible surface: 534.815	Positive charged surface: 327.796	Negative charged surface: 207.019	Volume: 264.75
Hydrophobic surface: 412.469	Hydrophilic surface: 122.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: no related molecules available.