MMsINC Database Search


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MMsINC code: MMs01014363

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

OC(=O)CCc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C16H15N3O2/c1-11-18-14-3-2-10-17-16(14)19(11)13-7-4-12(5-8-13)6-9-15(20)21/h2-5,7-8,10H,6,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5563 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.40645	SlogP: 2.74609	Reactive groups: 0

Topological Properties
Globularity: 0.0519029	Sterimol/B1: 2.09775	Sterimol/B2: 3.37044	Sterimol/B3: 3.53795
Sterimol/B4: 8.34765	Sterimol/L: 16.3808

Surface and Volume Properties
Accessible surface: 523.423	Positive charged surface: 329.817	Negative charged surface: 193.606	Volume: 269
Hydrophobic surface: 389.733	Hydrophilic surface: 133.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01014364
CHEMDIV-ZINC06751394