MMsINC Database Search


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MMsINC code: MMs01644961

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H12N4O2/c22-15-9-11(10-5-1-2-6-12(10)18-15)16(23)21-17-19-13-7-3-4-8-14(13)20-17/h1-9H,(H,18,22)(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5231 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -5.24265	SlogP: 2.5371	Reactive groups: 0

Topological Properties
Globularity: 0.000528767	Sterimol/B1: 2.18547	Sterimol/B2: 2.19508	Sterimol/B3: 2.54434
Sterimol/B4: 7.91631	Sterimol/L: 16.7095

Surface and Volume Properties
Accessible surface: 513.296	Positive charged surface: 274.08	Negative charged surface: 239.216	Volume: 273.375
Hydrophobic surface: 355.88	Hydrophilic surface: 157.416

Pharmacophoric Properties
Hydrogen bond donors: 4	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.