MMsINC Database Search


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MMsINC code: MMs00706064

Type: Neutral
Formula: C₂₃H₁₅N₃O₃

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)-c3nc4n(c3)C=CC=C4)C1=O)cccc2

InChI:

InChI=1/C23H15N3O3/c27-22(18-13-16-6-1-2-9-20(16)29-23(18)28)24-17-8-5-7-15(12-17)19-14-26-11-4-3-10-21(26)25-19/h1-14H,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.839 kcal/mol

Physical Properties
Molecular Weight: 381.391 g/mol	logS: -6.40304	SlogP: 3.9887	Reactive groups: 0

Topological Properties
Globularity: 0.00955176	Sterimol/B1: 2.43231	Sterimol/B2: 3.36662	Sterimol/B3: 3.46315
Sterimol/B4: 8.87315	Sterimol/L: 19.6321

Surface and Volume Properties
Accessible surface: 644.982	Positive charged surface: 334.718	Negative charged surface: 310.264	Volume: 349.75
Hydrophobic surface: 526.731	Hydrophilic surface: 118.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.