MMsINC Database Search


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MMsINC code: MMs03414580

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

o1c2c(cc1CNC1=CC(CC)=C(NC1=O)C)cncc2

InChI:

InChI=1/C16H17N3O2/c1-3-11-7-14(16(20)19-10(11)2)18-9-13-6-12-8-17-5-4-15(12)21-13/h4-8,18H,3,9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6679 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.46917	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0530513	Sterimol/B1: 2.27796	Sterimol/B2: 3.23732	Sterimol/B3: 4.48715
Sterimol/B4: 6.5567	Sterimol/L: 16.534

Surface and Volume Properties
Accessible surface: 533.376	Positive charged surface: 365.283	Negative charged surface: 162.438	Volume: 274
Hydrophobic surface: 408.27	Hydrophilic surface: 125.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.