MMsINC Database Search


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MMsINC code: MMs01014821

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O1c2c(N(CC1CC)C(=O)n1ccnc1)cccc2

InChI:

InChI=1/C14H15N3O2/c1-2-11-9-17(14(18)16-8-7-15-10-16)12-5-3-4-6-13(12)19-11/h3-8,10-11H,2,9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.783 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.55771	SlogP: 2.5288	Reactive groups: 0

Topological Properties
Globularity: 0.0603129	Sterimol/B1: 2.52894	Sterimol/B2: 2.55321	Sterimol/B3: 3.64049
Sterimol/B4: 9.50775	Sterimol/L: 12.9701

Surface and Volume Properties
Accessible surface: 470.047	Positive charged surface: 310.391	Negative charged surface: 159.656	Volume: 242.625
Hydrophobic surface: 374.544	Hydrophilic surface: 95.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.