MMsINC Database Search


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MMsINC code: MMs00291316

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1N1CC(NCC1)C

InChI:

InChI=1/C11H15N3O2/c1-9-8-13(7-6-12-9)10-4-2-3-5-11(10)14(15)16/h2-5,9,12H,6-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.006 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.34551	SlogP: 1.3929	Reactive groups: 0

Topological Properties
Globularity: 0.223325	Sterimol/B1: 2.52109	Sterimol/B2: 3.47365	Sterimol/B3: 5.52264
Sterimol/B4: 5.55712	Sterimol/L: 12.1961

Surface and Volume Properties
Accessible surface: 420.293	Positive charged surface: 264.638	Negative charged surface: 155.655	Volume: 212.375
Hydrophobic surface: 302.031	Hydrophilic surface: 118.262

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

MMs00291317
ASINEX-ZINC03878507