MMsINC Database Search


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MMsINC code: MMs00665696

Type: Neutral
Formula: C₂₁H₁₃N₃O₃

SMILES:

o1c2c(nc1-c1cc3c(cc1)C(=O)N(Cc1cccnc1)C3=O)cccc2

InChI:

InChI=1/C21H13N3O3/c25-20-15-8-7-14(19-23-17-5-1-2-6-18(17)27-19)10-16(15)21(26)24(20)12-13-4-3-9-22-11-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.764 kcal/mol

Physical Properties
Molecular Weight: 355.353 g/mol	logS: -5.76016	SlogP: 3.9524	Reactive groups: 0

Topological Properties
Globularity: 0.0480183	Sterimol/B1: 3.59317	Sterimol/B2: 4.10843	Sterimol/B3: 4.40997
Sterimol/B4: 5.10747	Sterimol/L: 18.3883

Surface and Volume Properties
Accessible surface: 598.242	Positive charged surface: 352.156	Negative charged surface: 246.086	Volume: 323.75
Hydrophobic surface: 464.975	Hydrophilic surface: 133.267

Pharmacophoric Properties
Hydrogen bond donors: 0	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.