MMsINC Database Search


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MMsINC code: MMs03818346

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(/C(/n1nnc2c1cccc2)=C/C)c1ccccc1

InChI:

InChI=1/C16H13N3O/c1-2-14(16(20)12-8-4-3-5-9-12)19-15-11-7-6-10-13(15)17-18-19/h2-11H,1H3/b14-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6494 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.72865	SlogP: 3.175	Reactive groups: 1

Topological Properties
Globularity: 0.139612	Sterimol/B1: 2.47406	Sterimol/B2: 4.03787	Sterimol/B3: 4.04536
Sterimol/B4: 8.8406	Sterimol/L: 12.8086

Surface and Volume Properties
Accessible surface: 480.053	Positive charged surface: 236.655	Negative charged surface: 243.398	Volume: 256.125
Hydrophobic surface: 398.634	Hydrophilic surface: 81.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.