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MMsINC code: MMs01972271

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(N1CCN(CC1)C)c1ccccc1N

InChI:

InChI=1/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6932 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.19263	SlogP: 0.6564	Reactive groups: 0

Topological Properties
Globularity: 0.146392	Sterimol/B1: 2.41047	Sterimol/B2: 3.39148	Sterimol/B3: 4.78289
Sterimol/B4: 4.81761	Sterimol/L: 12.9922

Surface and Volume Properties
Accessible surface: 434.948	Positive charged surface: 336.256	Negative charged surface: 98.6914	Volume: 222.875
Hydrophobic surface: 356.901	Hydrophilic surface: 78.047

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

MMs01972272
IFLAB-ZINC00045771