MMsINC Database Search


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MMsINC code: MMs03442032

Type: Neutral
Formula: C₁₂H₁₄N₄O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CN(CCC#N)C

InChI:

InChI=1/C12H14N4O3/c1-15(8-2-7-13)9-12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6H,2,8-9H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8557 kcal/mol

Physical Properties
Molecular Weight: 262.269 g/mol	logS: -2.53438	SlogP: 1.37878	Reactive groups: 0

Topological Properties
Globularity: 0.0421891	Sterimol/B1: 2.18434	Sterimol/B2: 3.28283	Sterimol/B3: 4.138
Sterimol/B4: 4.56207	Sterimol/L: 18.0642

Surface and Volume Properties
Accessible surface: 493.248	Positive charged surface: 288.487	Negative charged surface: 204.762	Volume: 242.5
Hydrophobic surface: 291.371	Hydrophilic surface: 201.877

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: no related molecules available.