MMsINC Database Search


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MMsINC code: MMs02640153

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

o1c(ccc1C)CNC(=O)CCN1C(=O)c2c(nccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6099 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.71686	SlogP: 1.55192	Reactive groups: 0

Topological Properties
Globularity: 0.0526284	Sterimol/B1: 2.17956	Sterimol/B2: 3.70717	Sterimol/B3: 3.82328
Sterimol/B4: 6.10574	Sterimol/L: 18.4469

Surface and Volume Properties
Accessible surface: 579.82	Positive charged surface: 351.158	Negative charged surface: 228.661	Volume: 285.875
Hydrophobic surface: 405.894	Hydrophilic surface: 173.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.