MMsINC Database Search


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MMsINC code: MMs00820978

Type: Neutral
Formula: C₁₂H₁₉N₃O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN(CCN(C)C)C

InChI:

InChI=1/C12H19N3O3/c1-13(2)6-7-14(3)9-10-8-11(15(17)18)4-5-12(10)16/h4-5,8,16H,6-7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8214 kcal/mol

Physical Properties
Molecular Weight: 253.302 g/mol	logS: -1.5825	SlogP: 1.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0662511	Sterimol/B1: 3.0812	Sterimol/B2: 3.3887	Sterimol/B3: 3.68145
Sterimol/B4: 5.50823	Sterimol/L: 15.5846

Surface and Volume Properties
Accessible surface: 490.19	Positive charged surface: 346.733	Negative charged surface: 143.457	Volume: 245.75
Hydrophobic surface: 361.506	Hydrophilic surface: 128.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00820979
CHEMBRIDGE-ZINC04988888