MMsINC Database Search


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MMsINC code: MMs00580444

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O=C1N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2C1CCC2

InChI:

InChI=1/C13H13N3O4/c17-12-11-2-1-7-14(11)13(18)15(12)8-9-3-5-10(6-4-9)16(19)20/h3-6,11H,1-2,7-8H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8499 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -3.03901	SlogP: 1.7878	Reactive groups: 0

Topological Properties
Globularity: 0.104418	Sterimol/B1: 2.76815	Sterimol/B2: 3.26109	Sterimol/B3: 4.32424
Sterimol/B4: 5.20628	Sterimol/L: 14.5713

Surface and Volume Properties
Accessible surface: 472.452	Positive charged surface: 268.397	Negative charged surface: 204.055	Volume: 242
Hydrophobic surface: 313.135	Hydrophilic surface: 159.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.