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MMsINC code: MMs01943638

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(N1CCN(CC1)C)c1c2[nH]ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7446 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -1.76165	SlogP: 1.5555	Reactive groups: 0

Topological Properties
Globularity: 0.132078	Sterimol/B1: 2.20868	Sterimol/B2: 4.55753	Sterimol/B3: 4.73687
Sterimol/B4: 5.06931	Sterimol/L: 13.8203

Surface and Volume Properties
Accessible surface: 466.357	Positive charged surface: 337.048	Negative charged surface: 123.594	Volume: 243.625
Hydrophobic surface: 390.932	Hydrophilic surface: 75.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01943639
IBS-ZINC05350524