MMsINC Database Search


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MMsINC code: MMs02494566

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(N\N=C/c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4729 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.26621	SlogP: 3.3121	Reactive groups: 0

Topological Properties
Globularity: 0.0142134	Sterimol/B1: 2.097	Sterimol/B2: 3.19407	Sterimol/B3: 3.55956
Sterimol/B4: 4.81209	Sterimol/L: 17.8754

Surface and Volume Properties
Accessible surface: 513.896	Positive charged surface: 285.07	Negative charged surface: 223.728	Volume: 262.75
Hydrophobic surface: 339.453	Hydrophilic surface: 174.443

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02494567
NCID-ZINC05758268