MMsINC Database Search


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MMsINC code: MMs03248787

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1NCC(C)C)C

InChI:

InChI=1/C11H15N3O4/c1-7(2)6-12-11-9(13(15)16)4-8(3)5-10(11)14(17)18/h4-5,7,12H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.976 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -3.96647	SlogP: 2.87932	Reactive groups: 0

Topological Properties
Globularity: 0.0764976	Sterimol/B1: 2.92397	Sterimol/B2: 3.4412	Sterimol/B3: 5.27991
Sterimol/B4: 5.38449	Sterimol/L: 13.2624

Surface and Volume Properties
Accessible surface: 442.776	Positive charged surface: 238.789	Negative charged surface: 203.987	Volume: 227.375
Hydrophobic surface: 271.979	Hydrophilic surface: 170.797

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