MMsINC Database Search


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MMsINC code: MMs00784765

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)CCCc1ccccc1

InChI:

InChI=1/C16H17N3O2/c17-16(14-9-11-18-12-10-14)19-21-15(20)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3723 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.1287	SlogP: 2.26797	Reactive groups: 0

Topological Properties
Globularity: 0.0320242	Sterimol/B1: 3.61717	Sterimol/B2: 3.61838	Sterimol/B3: 3.6979
Sterimol/B4: 5.28174	Sterimol/L: 18.9757

Surface and Volume Properties
Accessible surface: 563.659	Positive charged surface: 374.018	Negative charged surface: 189.641	Volume: 281.125
Hydrophobic surface: 441.68	Hydrophilic surface: 121.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.