MMsINC Database Search


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MMsINC code: MMs00762283

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

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

InChI:

InChI=1/C15H13N3O3/c1-2-18-8-9(10-5-3-4-6-12(10)18)7-11-13(19)16-15(21)17-14(11)20/h3-8H,2H2,1H3,(H2,16,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6724 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -3.32222	SlogP: 1.677	Reactive groups: 0

Topological Properties
Globularity: 0.0858259	Sterimol/B1: 2.42567	Sterimol/B2: 2.56052	Sterimol/B3: 4.24685
Sterimol/B4: 8.14985	Sterimol/L: 13.7052

Surface and Volume Properties
Accessible surface: 488.773	Positive charged surface: 284.117	Negative charged surface: 199.283	Volume: 254.75
Hydrophobic surface: 277.58	Hydrophilic surface: 211.193

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.