MMsINC Database Search


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MMsINC code: MMs00759445

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=Cc1cc([N+](=O)[O-])ccc1N1CCN(CC1)C

InChI:

InChI=1/C12H15N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.216 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.15536	SlogP: 1.1591	Reactive groups: 1

Topological Properties
Globularity: 0.09709	Sterimol/B1: 3.57837	Sterimol/B2: 3.60251	Sterimol/B3: 3.68055
Sterimol/B4: 5.46824	Sterimol/L: 14.3188

Surface and Volume Properties
Accessible surface: 450.687	Positive charged surface: 299.602	Negative charged surface: 151.085	Volume: 231.25
Hydrophobic surface: 297.725	Hydrophilic surface: 152.962

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

MMs00759446
CHEMBRIDGE-ZINC04016871