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MMsINC code: MMs00274128

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)N1CCNCC1

InChI:

InChI=1/C11H15N3O/c15-11(14-8-6-12-7-9-14)13-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2197 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.23798	SlogP: 1.1237	Reactive groups: 0

Topological Properties
Globularity: 0.0405885	Sterimol/B1: 3.07274	Sterimol/B2: 3.16616	Sterimol/B3: 3.52792
Sterimol/B4: 4.03609	Sterimol/L: 13.4969

Surface and Volume Properties
Accessible surface: 419.119	Positive charged surface: 307.769	Negative charged surface: 111.35	Volume: 204
Hydrophobic surface: 357.898	Hydrophilic surface: 61.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00274129
ASINEX-ZINC02509712