MMsINC Database Search


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MMsINC code: MMs01106827

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(CNc2c3c(ccc2)cccc3)C(=O)NC1(C)C

InChI:

InChI=1/C16H17N3O2/c1-16(2)14(20)19(15(21)18-16)10-17-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,17H,10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.981 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.86309	SlogP: 2.5396	Reactive groups: 0

Topological Properties
Globularity: 0.109555	Sterimol/B1: 2.34967	Sterimol/B2: 3.35373	Sterimol/B3: 5.65442
Sterimol/B4: 6.48293	Sterimol/L: 14.3826

Surface and Volume Properties
Accessible surface: 508.006	Positive charged surface: 300.038	Negative charged surface: 197.909	Volume: 270.375
Hydrophobic surface: 367.167	Hydrophilic surface: 140.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.