MMsINC Database Search


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MMsINC code: MMs00744791

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O=C1NC(=O)NC(=O)C1=Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C14H11N3O3/c1-17-7-8(9-4-2-3-5-11(9)17)6-10-12(18)15-14(20)16-13(10)19/h2-7H,1H3,(H2,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8064 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -2.99501	SlogP: 1.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0624644	Sterimol/B1: 2.05777	Sterimol/B2: 2.68295	Sterimol/B3: 3.49441
Sterimol/B4: 7.50001	Sterimol/L: 14.0559

Surface and Volume Properties
Accessible surface: 462.702	Positive charged surface: 274.01	Negative charged surface: 183.789	Volume: 238.5
Hydrophobic surface: 270.369	Hydrophilic surface: 192.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.