MMsINC Database Search


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MMsINC code: MMs03731403

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[n+]12cc([nH]c1cccc2)C\N=C\c1ccccc1

InChI:

InChI=1/C15H13N3/c1-2-6-13(7-3-1)10-16-11-14-12-18-9-5-4-8-15(18)17-14/h1-10,12H,11H2/p+1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2172 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -3.6046	SlogP: 2.6389	Reactive groups: 0

Topological Properties
Globularity: 0.112828	Sterimol/B1: 3.00819	Sterimol/B2: 3.51845	Sterimol/B3: 4.60927
Sterimol/B4: 5.28358	Sterimol/L: 15.1898

Surface and Volume Properties
Accessible surface: 496.336	Positive charged surface: 340.198	Negative charged surface: 156.138	Volume: 242.5
Hydrophobic surface: 401.758	Hydrophilic surface: 94.578

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: no related molecules available.