MMsINC Database Search


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MMsINC code: MMs00368993

Type: Neutral
Formula: C₁₆H₁₃N₄O+

SMILES:

Oc1nc2[n+]3c(ncc2n1-c1ccccc1)cc(cc3)C

InChI:

InChI=1/C16H12N4O/c1-11-7-8-19-14(9-11)17-10-13-15(19)18-16(21)20(13)12-5-3-2-4-6-12/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2038 kcal/mol

Physical Properties
Molecular Weight: 277.307 g/mol	logS: -5.49732	SlogP: 2.17322	Reactive groups: 0

Topological Properties
Globularity: 0.0420151	Sterimol/B1: 3.02737	Sterimol/B2: 3.29987	Sterimol/B3: 3.43915
Sterimol/B4: 5.50298	Sterimol/L: 15.9731

Surface and Volume Properties
Accessible surface: 500.258	Positive charged surface: 318.715	Negative charged surface: 181.543	Volume: 262.125
Hydrophobic surface: 377.113	Hydrophilic surface: 123.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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.