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MMsINC code: MMs02377827

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(N)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C12H17N3O/c13-12(16)10-14-6-8-15(9-7-14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.596 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.63758	SlogP: 0.2939	Reactive groups: 0

Topological Properties
Globularity: 0.0497331	Sterimol/B1: 2.87051	Sterimol/B2: 3.46886	Sterimol/B3: 3.46983
Sterimol/B4: 4.14904	Sterimol/L: 14.8451

Surface and Volume Properties
Accessible surface: 443.136	Positive charged surface: 318.249	Negative charged surface: 124.886	Volume: 221
Hydrophobic surface: 324.974	Hydrophilic surface: 118.162

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

MMs02377828
NCID-ZINC02022514