MMsINC Database Search


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MMsINC code: MMs02625818

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1CCC(Nc2ccc(cc2)C2=NNC(=O)CC2)=C1C

InChI:

InChI=1/C16H17N3O2/c1-10-13(6-8-15(10)20)17-12-4-2-11(3-5-12)14-7-9-16(21)19-18-14/h2-5,17H,6-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9115 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.61054	SlogP: 2.3495	Reactive groups: 1

Topological Properties
Globularity: 0.0560928	Sterimol/B1: 2.36599	Sterimol/B2: 3.02309	Sterimol/B3: 5.08714
Sterimol/B4: 5.68235	Sterimol/L: 16.5517

Surface and Volume Properties
Accessible surface: 519.423	Positive charged surface: 316.575	Negative charged surface: 202.848	Volume: 270.75
Hydrophobic surface: 357.514	Hydrophilic surface: 161.909

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.