MMsINC Database Search


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MMsINC code: MMs02184999

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C/1c2c(cccc2)C(=O)C\C\1=N/CNc1ncccc1

InChI:

InChI=1/C16H13N3O2/c20-14-9-13(16(21)12-6-2-1-5-11(12)14)18-10-19-15-7-3-4-8-17-15/h1-8H,9-10H2,(H,17,19)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8661 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -2.801	SlogP: 2.3613	Reactive groups: 0

Topological Properties
Globularity: 0.0522192	Sterimol/B1: 3.38967	Sterimol/B2: 3.54365	Sterimol/B3: 3.91533
Sterimol/B4: 4.74465	Sterimol/L: 16.7109

Surface and Volume Properties
Accessible surface: 512.308	Positive charged surface: 297.967	Negative charged surface: 214.342	Volume: 261.75
Hydrophobic surface: 360.419	Hydrophilic surface: 151.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.