MMsINC Database Search


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MMsINC code: MMs02292382

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O=C1NC(=O)N(C=C1C)COCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H15N3O5/c1-10-8-18(16(23)17-13(10)20)9-24-7-6-19-14(21)11-4-2-3-5-12(11)15(19)22/h2-5,8H,6-7,9H2,1H3,(H,17,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4619 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -2.51634	SlogP: 0.7123	Reactive groups: 0

Topological Properties
Globularity: 0.206131	Sterimol/B1: 3.10988	Sterimol/B2: 3.60687	Sterimol/B3: 5.76672
Sterimol/B4: 6.66358	Sterimol/L: 13.5407

Surface and Volume Properties
Accessible surface: 542.976	Positive charged surface: 330.206	Negative charged surface: 212.77	Volume: 289
Hydrophobic surface: 357.078	Hydrophilic surface: 185.898

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.