MMsINC Database Search


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MMsINC code: MMs00625951

Type: Neutral
Formula: C₂₁H₁₃N₃O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C21H13N3O2/c25-20-15-8-4-5-9-16(15)21(26)24(20)14-10-11-17-18(12-14)23-19(22-17)13-6-2-1-3-7-13/h1-12H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4666 kcal/mol

Physical Properties
Molecular Weight: 339.354 g/mol	logS: -6.86395	SlogP: 4.0305	Reactive groups: 0

Topological Properties
Globularity: 2.10218e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.10145	Sterimol/B3: 3.49414
Sterimol/B4: 5.92718	Sterimol/L: 19.5921

Surface and Volume Properties
Accessible surface: 576.263	Positive charged surface: 295.215	Negative charged surface: 281.047	Volume: 315.75
Hydrophobic surface: 473.175	Hydrophilic surface: 103.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.