MMsINC Database Search


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MMsINC code: MMs00895696

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O1CCN(CC1)C(=O)CNC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C16H18N4O4/c21-14(17-9-15(22)19-5-7-24-8-6-19)10-20-11-18-13-4-2-1-3-12(13)16(20)23/h1-4,11H,5-10H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1415 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -2.51237	SlogP: -0.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0496035	Sterimol/B1: 2.69199	Sterimol/B2: 3.02184	Sterimol/B3: 4.3059
Sterimol/B4: 5.85183	Sterimol/L: 18.6887

Surface and Volume Properties
Accessible surface: 580.09	Positive charged surface: 409.892	Negative charged surface: 170.198	Volume: 298.75
Hydrophobic surface: 414.717	Hydrophilic surface: 165.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.