MMsINC Database Search


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MMsINC code: MMs00089852

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1ccccc1C

InChI:

InChI=1/C16H13N3O2/c1-10-6-2-3-7-11(10)15(20)19-18-14-12-8-4-5-9-13(12)17-16(14)21/h2-9H,1H3,(H,19,20)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.488 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.6618	SlogP: 2.08122	Reactive groups: 0

Topological Properties
Globularity: 0.00464952	Sterimol/B1: 2.12682	Sterimol/B2: 2.49956	Sterimol/B3: 3.5924
Sterimol/B4: 6.62669	Sterimol/L: 14.7739

Surface and Volume Properties
Accessible surface: 500.234	Positive charged surface: 261.827	Negative charged surface: 238.407	Volume: 259.875
Hydrophobic surface: 361.177	Hydrophilic surface: 139.057

Pharmacophoric Properties
Hydrogen bond donors: 2	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.