MMsINC Database Search


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MMsINC code: MMs02298912

Type: Neutral
Formula: C₁₇H₁₆N₃+

SMILES:

[NH+]1=C2N(CCC1)C(=Nc1c2cccc1)c1ccccc1

InChI:

InChI=1/C17H15N3/c1-2-7-13(8-3-1)16-19-15-10-5-4-9-14(15)17-18-11-6-12-20(16)17/h1-5,7-10H,6,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4808 kcal/mol

Physical Properties
Molecular Weight: 262.336 g/mol	logS: -4.27435	SlogP: 1.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0883761	Sterimol/B1: 3.4555	Sterimol/B2: 3.5016	Sterimol/B3: 4.14829
Sterimol/B4: 6.63913	Sterimol/L: 14.2572

Surface and Volume Properties
Accessible surface: 493.277	Positive charged surface: 324.925	Negative charged surface: 168.352	Volume: 266.75
Hydrophobic surface: 447.555	Hydrophilic surface: 45.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02298913
NCID-ZINC01662067