MMsINC Database Search


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MMsINC code: MMs01066739

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1[nH]nc(c1)C

InChI:

InChI=1/C14H15N3O/c1-10-8-13(16-15-10)14(18)17-7-6-11-4-2-3-5-12(11)9-17/h2-5,8H,6-7,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2697 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.27914	SlogP: 2.18299	Reactive groups: 0

Topological Properties
Globularity: 0.0834846	Sterimol/B1: 2.50401	Sterimol/B2: 3.98903	Sterimol/B3: 4.29125
Sterimol/B4: 5.62806	Sterimol/L: 14.1439

Surface and Volume Properties
Accessible surface: 469.024	Positive charged surface: 283.46	Negative charged surface: 185.564	Volume: 236.25
Hydrophobic surface: 388.12	Hydrophilic surface: 80.904

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.