MMsINC Database Search


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MMsINC code: MMs00830869

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O1CCN(CC1)c1nc(Nc2ccccc2C(O)=O)ccn1

InChI:

InChI=1/C15H16N4O3/c20-14(21)11-3-1-2-4-12(11)17-13-5-6-16-15(18-13)19-7-9-22-10-8-19/h1-6H,7-10H2,(H,20,21)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.553 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -3.00935	SlogP: 1.755	Reactive groups: 0

Topological Properties
Globularity: 0.0894337	Sterimol/B1: 3.71089	Sterimol/B2: 3.85159	Sterimol/B3: 4.07304
Sterimol/B4: 5.3726	Sterimol/L: 15.5441

Surface and Volume Properties
Accessible surface: 528.033	Positive charged surface: 401.374	Negative charged surface: 126.658	Volume: 276.5
Hydrophobic surface: 381.802	Hydrophilic surface: 146.231

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

MMs00830870
CHEMDIV-ZINC00075469