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MMsINC code: MMs01605072

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(N1CC(CCC1)C)c1n[nH]c2c1cccc2

InChI:

InChI=1/C14H17N3O/c1-10-5-4-8-17(9-10)14(18)13-11-6-2-3-7-12(11)15-16-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.227 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.81658	SlogP: 2.435	Reactive groups: 0

Topological Properties
Globularity: 0.0458671	Sterimol/B1: 2.19155	Sterimol/B2: 2.57712	Sterimol/B3: 3.56851
Sterimol/B4: 6.54735	Sterimol/L: 13.9341

Surface and Volume Properties
Accessible surface: 468.419	Positive charged surface: 318.082	Negative charged surface: 144.351	Volume: 240.375
Hydrophobic surface: 369.664	Hydrophilic surface: 98.755

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.