MMsINC Database Search


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MMsINC code: MMs02324234

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

OC(=O)C(N)Cc1c2c([nH]c1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2987 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.18724	SlogP: 1.03047	Reactive groups: 0

Topological Properties
Globularity: 0.0571626	Sterimol/B1: 2.52331	Sterimol/B2: 2.86046	Sterimol/B3: 3.51891
Sterimol/B4: 6.05739	Sterimol/L: 14.0481

Surface and Volume Properties
Accessible surface: 440.582	Positive charged surface: 226.304	Negative charged surface: 208.994	Volume: 212.125
Hydrophobic surface: 173.822	Hydrophilic surface: 266.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.