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MMsINC code: MMs02498042

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

OC(CNCC)c1cc([N+](=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C12H17N3O4/c1-3-13-7-12(17)9-4-5-10(14-8(2)16)11(6-9)15(18)19/h4-6,12-13,17H,3,7H2,1-2H3,(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2751 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -2.24973	SlogP: 1.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0465154	Sterimol/B1: 2.53922	Sterimol/B2: 3.47834	Sterimol/B3: 4.21579
Sterimol/B4: 5.58711	Sterimol/L: 16.589

Surface and Volume Properties
Accessible surface: 504.579	Positive charged surface: 303.451	Negative charged surface: 201.128	Volume: 245.75
Hydrophobic surface: 313.85	Hydrophilic surface: 190.729

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02498043
NCID-ZINC05807769