MMsINC Database Search


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MMsINC code: MMs00761225

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1ccc(N\N=C\2/C=CC(=O)c3ncccc/23)cc1

InChI:

InChI=1/C16H13N3O2/c1-21-12-6-4-11(5-7-12)18-19-14-8-9-15(20)16-13(14)3-2-10-17-16/h2-10,18H,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.432 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.21044	SlogP: 2.6589	Reactive groups: 1

Topological Properties
Globularity: 0.00337493	Sterimol/B1: 2.3449	Sterimol/B2: 2.40315	Sterimol/B3: 3.87789
Sterimol/B4: 6.23224	Sterimol/L: 16.1083

Surface and Volume Properties
Accessible surface: 510.959	Positive charged surface: 312.392	Negative charged surface: 198.567	Volume: 264.375
Hydrophobic surface: 411.95	Hydrophilic surface: 99.009

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.