MMsINC Database Search


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MMsINC code: MMs01355445

Type: Neutral
Formula: C₁₆H₁₃N₄O+

SMILES:

O=C1N2C(=Nc3c1cccc3)C([n+]1ccccc1)=C(N)C2

InChI:

InChI=1/C16H12N4O/c17-12-10-20-15(14(12)19-8-4-1-5-9-19)18-13-7-3-2-6-11(13)16(20)21/h1-9H,10H2,(H-,17,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3711 kcal/mol

Physical Properties
Molecular Weight: 277.307 g/mol	logS: -2.9684	SlogP: 1.301	Reactive groups: 0

Topological Properties
Globularity: 0.0578306	Sterimol/B1: 2.3649	Sterimol/B2: 3.36201	Sterimol/B3: 3.38497
Sterimol/B4: 7.10528	Sterimol/L: 13.964

Surface and Volume Properties
Accessible surface: 494.599	Positive charged surface: 315.688	Negative charged surface: 178.91	Volume: 260.25
Hydrophobic surface: 365.032	Hydrophilic surface: 129.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.