MMsINC Database Search


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MMsINC code: MMs00596964

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C\1N(C)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C15H13N3O3/c1-17-8-9(10-5-3-4-6-12(10)17)7-11-13(19)16-15(21)18(2)14(11)20/h3-8H,1-2H3,(H,16,19,21)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.375 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.88902	SlogP: 1.6291	Reactive groups: 0

Topological Properties
Globularity: 0.0884495	Sterimol/B1: 2.08488	Sterimol/B2: 2.35825	Sterimol/B3: 4.63876
Sterimol/B4: 7.38913	Sterimol/L: 14.2069

Surface and Volume Properties
Accessible surface: 489.574	Positive charged surface: 317.993	Negative charged surface: 166.678	Volume: 257.125
Hydrophobic surface: 345.567	Hydrophilic surface: 144.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.