MMsINC Database Search


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MMsINC code: MMs01969846

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H17N3O2/c1-3-10(2)17-14(19)15(20)18-13-8-4-7-12-11(13)6-5-9-16-12/h4-10H,3H2,1-2H3,(H,17,19)(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.729 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.20427	SlogP: 2.088	Reactive groups: 0

Topological Properties
Globularity: 0.0347315	Sterimol/B1: 2.47686	Sterimol/B2: 3.7839	Sterimol/B3: 4.3768
Sterimol/B4: 6.08611	Sterimol/L: 15.6228

Surface and Volume Properties
Accessible surface: 525.08	Positive charged surface: 333.894	Negative charged surface: 185.241	Volume: 263.875
Hydrophobic surface: 382.544	Hydrophilic surface: 142.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.