MMsINC Database Search


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MMsINC code: MMs01956195

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

OC(=O)c1ccc(N\N=C\c2c3ncccc3ccc2)cc1

InChI:

InChI=1/C17H13N3O2/c21-17(22)13-6-8-15(9-7-13)20-19-11-14-4-1-3-12-5-2-10-18-16(12)14/h1-11,20H,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1108 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.56485	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 3.29116e-07	Sterimol/B1: 2.09781	Sterimol/B2: 2.10194	Sterimol/B3: 3.25251
Sterimol/B4: 6.75201	Sterimol/L: 16.1728

Surface and Volume Properties
Accessible surface: 523.096	Positive charged surface: 305.34	Negative charged surface: 212.22	Volume: 276.25
Hydrophobic surface: 375.076	Hydrophilic surface: 148.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01956196
IBS-ZINC05562391