MMsINC Database Search


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MMsINC code: MMs01014357

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

OC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C16H15N3O2/c1-2-14-18-13-4-3-9-17-16(13)19(14)12-7-5-11(6-8-12)10-15(20)21/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2937 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.7263	SlogP: 2.60994	Reactive groups: 0

Topological Properties
Globularity: 0.084471	Sterimol/B1: 2.50885	Sterimol/B2: 2.78654	Sterimol/B3: 4.42675
Sterimol/B4: 8.96817	Sterimol/L: 15.0003

Surface and Volume Properties
Accessible surface: 514.638	Positive charged surface: 344.292	Negative charged surface: 170.346	Volume: 270.375
Hydrophobic surface: 365.353	Hydrophilic surface: 149.285

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

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Ions/Tautomers related molecules

MMs01014358
CHEMDIV-ZINC06751391