MMsINC Database Search


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MMsINC code: MMs00711010

Type: Neutral
Formula: C₁₂H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN(CCN(C)C)C

InChI:

InChI=1/C12H19N3O2/c1-13(2)8-9-14(3)10-11-4-6-12(7-5-11)15(16)17/h4-7H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4302 kcal/mol

Physical Properties
Molecular Weight: 237.303 g/mol	logS: -1.94445	SlogP: 1.8546	Reactive groups: 0

Topological Properties
Globularity: 0.0718217	Sterimol/B1: 2.45986	Sterimol/B2: 3.23586	Sterimol/B3: 3.79085
Sterimol/B4: 5.07216	Sterimol/L: 15.9522

Surface and Volume Properties
Accessible surface: 479.732	Positive charged surface: 340.12	Negative charged surface: 139.612	Volume: 240.75
Hydrophobic surface: 388.455	Hydrophilic surface: 91.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00711011
CHEMBRIDGE-ZINC02493753