MMsINC Database Search


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MMsINC code: MMs02658820

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(OCC)=O)C

InChI:

InChI=1/C15H18N4O4/c1-3-23-15(22)18(2)11-12(16)19(14(21)17-13(11)20)9-10-7-5-4-6-8-10/h4-8H,3,9,16H2,1-2H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8239 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -2.65724	SlogP: 1.2209	Reactive groups: 0

Topological Properties
Globularity: 0.106288	Sterimol/B1: 3.67834	Sterimol/B2: 3.69551	Sterimol/B3: 4.24467
Sterimol/B4: 6.37306	Sterimol/L: 16.2403

Surface and Volume Properties
Accessible surface: 551.02	Positive charged surface: 371.082	Negative charged surface: 179.938	Volume: 289.5
Hydrophobic surface: 364.072	Hydrophilic surface: 186.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.