MMsINC Database Search


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MMsINC code: MMs00059453

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-14(10-11-6-2-1-3-7-11)18-19-15-12-8-4-5-9-13(12)17-16(15)21/h1-9H,10H2,(H,18,20)(H,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.396 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.24935	SlogP: 1.70167	Reactive groups: 0

Topological Properties
Globularity: 0.0436414	Sterimol/B1: 3.54174	Sterimol/B2: 3.85581	Sterimol/B3: 4.86843
Sterimol/B4: 5.23161	Sterimol/L: 16.6057

Surface and Volume Properties
Accessible surface: 525.972	Positive charged surface: 286.224	Negative charged surface: 239.748	Volume: 261.375
Hydrophobic surface: 380.816	Hydrophilic surface: 145.156

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.