MMsINC Database Search


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MMsINC code: MMs00729900

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C23H17N3O4/c1-14(27)16-5-2-6-18(10-16)25-21(28)17-7-8-19-20(11-17)23(30)26(22(19)29)13-15-4-3-9-24-12-15/h2-12H,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0205 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -4.72675	SlogP: 3.5991	Reactive groups: 0

Topological Properties
Globularity: 0.0422207	Sterimol/B1: 2.47874	Sterimol/B2: 3.59316	Sterimol/B3: 4.72038
Sterimol/B4: 6.47075	Sterimol/L: 19.8427

Surface and Volume Properties
Accessible surface: 659.531	Positive charged surface: 383.964	Negative charged surface: 275.567	Volume: 367.75
Hydrophobic surface: 487.367	Hydrophilic surface: 172.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.