MMsINC Database Search


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MMsINC code: MMs01815220

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2ccncc2)cc1)C

InChI:

InChI=1/C16H15N3O4/c1-23-16(22)12-2-4-13(5-3-12)19-15(21)14(20)18-10-11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3221 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.65103	SlogP: 1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0323988	Sterimol/B1: 3.12561	Sterimol/B2: 3.56889	Sterimol/B3: 3.95105
Sterimol/B4: 4.95628	Sterimol/L: 19.391

Surface and Volume Properties
Accessible surface: 579.728	Positive charged surface: 397.733	Negative charged surface: 181.995	Volume: 287
Hydrophobic surface: 422.675	Hydrophilic surface: 157.053

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.