MMsINC Database Search


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MMsINC code: MMs02239748

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)N(C)C(=O)N(C)C3=O

InChI:

InChI=1/C13H13N3O3/c1-15-11-10(12(17)16(2)13(15)18)8-6-7(19-3)4-5-9(8)14-11/h4-6,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9407 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.37746	SlogP: 1.8183	Reactive groups: 0

Topological Properties
Globularity: 0.0127567	Sterimol/B1: 2.1874	Sterimol/B2: 2.51234	Sterimol/B3: 2.51291
Sterimol/B4: 7.14135	Sterimol/L: 14.0926

Surface and Volume Properties
Accessible surface: 459.831	Positive charged surface: 325.139	Negative charged surface: 128.284	Volume: 234
Hydrophobic surface: 365.405	Hydrophilic surface: 94.426

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.