MMsINC Database Search


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MMsINC code: MMs02670386

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1ccc(NC(=O)c2ccccc2NC(=O)N)cc1

InChI:

InChI=1/C14H13N3O3/c15-14(20)17-12-4-2-1-3-11(12)13(19)16-9-5-7-10(18)8-6-9/h1-8,18H,(H,16,19)(H3,15,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6897 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.14222	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0262699	Sterimol/B1: 2.4169	Sterimol/B2: 2.54137	Sterimol/B3: 3.09599
Sterimol/B4: 8.19015	Sterimol/L: 14.3486

Surface and Volume Properties
Accessible surface: 490.574	Positive charged surface: 294.728	Negative charged surface: 195.846	Volume: 245
Hydrophobic surface: 297.176	Hydrophilic surface: 193.398

Pharmacophoric Properties
Hydrogen bond donors: 4	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.