MMsINC Database Search


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MMsINC code: MMs02120334

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1NC(CC)C)C

InChI:

InChI=1/C11H15N3O4/c1-4-8(3)12-11-9(13(15)16)5-7(2)6-10(11)14(17)18/h5-6,8,12H,4H2,1-3H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.175 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -4.09191	SlogP: 3.02182	Reactive groups: 0

Topological Properties
Globularity: 0.0939873	Sterimol/B1: 2.57785	Sterimol/B2: 4.1459	Sterimol/B3: 4.19567
Sterimol/B4: 6.30132	Sterimol/L: 12.7477

Surface and Volume Properties
Accessible surface: 434.012	Positive charged surface: 225.974	Negative charged surface: 208.038	Volume: 225.25
Hydrophobic surface: 275.168	Hydrophilic surface: 158.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.