MMsINC Database Search


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MMsINC code: MMs02290702

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O1Cc2c(nc(nc2)NCCCC(O)=O)-c2c1cccc2

InChI:

InChI=1/C15H15N3O3/c19-13(20)6-3-7-16-15-17-8-10-9-21-12-5-2-1-4-11(12)14(10)18-15/h1-2,4-5,8H,3,6-7,9H2,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5326 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.33343	SlogP: 2.5791	Reactive groups: 0

Topological Properties
Globularity: 0.0112647	Sterimol/B1: 2.48105	Sterimol/B2: 2.54493	Sterimol/B3: 2.62558
Sterimol/B4: 7.35853	Sterimol/L: 17.8861

Surface and Volume Properties
Accessible surface: 533.065	Positive charged surface: 365.504	Negative charged surface: 162.839	Volume: 264.625
Hydrophobic surface: 353.144	Hydrophilic surface: 179.921

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02290703
NCID-ZINC01651212