MMsINC Database Search


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MMsINC code: MMs01030379

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCc1cccnc1)C

InChI:

InChI=1/C17H17N3O2/c1-20-15-7-3-2-6-13(15)14(16(20)17(21)22)11-19-10-12-5-4-8-18-9-12/h2-9,19H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3432 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -1.94137	SlogP: 3.4533	Reactive groups: 0

Topological Properties
Globularity: 0.101817	Sterimol/B1: 2.85306	Sterimol/B2: 3.96676	Sterimol/B3: 4.56251
Sterimol/B4: 7.62514	Sterimol/L: 14.3426

Surface and Volume Properties
Accessible surface: 539.929	Positive charged surface: 372.836	Negative charged surface: 162.622	Volume: 287.875
Hydrophobic surface: 420.517	Hydrophilic surface: 119.412

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