MMsINC Database Search


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MMsINC code: MMs01120514

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)CCNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-15(22)10-11-18-17-13-8-4-5-9-14(13)19-16(20-17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6088 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.80556	SlogP: 3.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0085555	Sterimol/B1: 2.37414	Sterimol/B2: 2.37634	Sterimol/B3: 2.80845
Sterimol/B4: 10.2692	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 539.556	Positive charged surface: 300.781	Negative charged surface: 227.703	Volume: 282.5
Hydrophobic surface: 401.007	Hydrophilic surface: 138.549

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01120515
COMGENEX-ZINC00119380