MMsINC Database Search


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MMsINC code: MMs02221215

Type: Neutral
Formula: C₁₂H₁₅N₃O₄

SMILES:

O=C(N(N(C(=O)C)C)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H15N3O4/c1-9(16)13(3)14(10(2)17)8-11-4-6-12(7-5-11)15(18)19/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9061 kcal/mol

Physical Properties
Molecular Weight: 265.269 g/mol	logS: -2.40847	SlogP: 1.603	Reactive groups: 0

Topological Properties
Globularity: 0.165697	Sterimol/B1: 2.37521	Sterimol/B2: 3.68671	Sterimol/B3: 4.68529
Sterimol/B4: 5.06788	Sterimol/L: 13.7653

Surface and Volume Properties
Accessible surface: 461.217	Positive charged surface: 240.677	Negative charged surface: 220.54	Volume: 244.5
Hydrophobic surface: 316.446	Hydrophilic surface: 144.771

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: no related molecules available.