MMsINC Database Search


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MMsINC code: MMs02678566

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O1Cc2c(ccc(NC(=O)c3cc4nccnc4cc3)c2)C1=O

InChI:

InChI=1/C17H11N3O3/c21-16(10-1-4-14-15(8-10)19-6-5-18-14)20-12-2-3-13-11(7-12)9-23-17(13)22/h1-8H,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.902 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -3.1582	SlogP: 2.8189	Reactive groups: 0

Topological Properties
Globularity: 0.0146376	Sterimol/B1: 2.68613	Sterimol/B2: 2.81242	Sterimol/B3: 2.95274
Sterimol/B4: 5.64478	Sterimol/L: 17.9663

Surface and Volume Properties
Accessible surface: 510.82	Positive charged surface: 319.375	Negative charged surface: 191.445	Volume: 270.5
Hydrophobic surface: 346.909	Hydrophilic surface: 163.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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.