MMsINC Database Search


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MMsINC code: MMs02626718

Type: Neutral
Formula: C₂₁H₁₃N₃O₂

SMILES:

O=C1NC(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)C)cccc3

InChI:

InChI=1/C21H13N3O2/c1-24-13-9-5-3-7-11(13)15-17-16(20(25)23-21(17)26)14-10-6-2-4-8-12(10)22-18(14)19(15)24/h2-9,22H,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6075 kcal/mol

Physical Properties
Molecular Weight: 339.354 g/mol	logS: -6.20789	SlogP: 4.2088	Reactive groups: 0

Topological Properties
Globularity: 0.00341523	Sterimol/B1: 2.00627	Sterimol/B2: 2.11162	Sterimol/B3: 2.51343
Sterimol/B4: 9.2737	Sterimol/L: 15.4902

Surface and Volume Properties
Accessible surface: 528.356	Positive charged surface: 286.931	Negative charged surface: 218.562	Volume: 308.375
Hydrophobic surface: 406.757	Hydrophilic surface: 121.599

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.