MMsINC Database Search


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MMsINC code: MMs01379840

Type: Neutral
Formula: C₁₆H₁₃N₄O+

SMILES:

O=C1N(CC#N)C(=Nc2c1cccc2)C[n+]1ccccc1

InChI:

InChI=1/C16H13N4O/c17-8-11-20-15(12-19-9-4-1-5-10-19)18-14-7-3-2-6-13(14)16(20)21/h1-7,9-10H,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5306 kcal/mol

Physical Properties
Molecular Weight: 277.307 g/mol	logS: -2.86865	SlogP: 1.95008	Reactive groups: 0

Topological Properties
Globularity: 0.120664	Sterimol/B1: 3.74222	Sterimol/B2: 3.82951	Sterimol/B3: 4.06415
Sterimol/B4: 7.69295	Sterimol/L: 12.7476

Surface and Volume Properties
Accessible surface: 499.92	Positive charged surface: 303.407	Negative charged surface: 196.513	Volume: 265
Hydrophobic surface: 351.94	Hydrophilic surface: 147.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.