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MMsINC code: MMs00478122

Type: Neutral
Formula: C₁₄H₁₅N₃O₅

SMILES:

O=C1N(C)C(C(C(O)=O)=C(N1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H15N3O5/c1-8-11(13(18)19)12(16(3)14(20)15(8)2)9-5-4-6-10(7-9)17(21)22/h4-7,12H,1-3H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2904 kcal/mol

Physical Properties
Molecular Weight: 305.29 g/mol	logS: -2.68348	SlogP: 2.0872	Reactive groups: 0

Topological Properties
Globularity: 0.173759	Sterimol/B1: 3.00703	Sterimol/B2: 3.90315	Sterimol/B3: 4.06388
Sterimol/B4: 6.93463	Sterimol/L: 13.852

Surface and Volume Properties
Accessible surface: 484.449	Positive charged surface: 296.62	Negative charged surface: 187.83	Volume: 266.25
Hydrophobic surface: 307.001	Hydrophilic surface: 177.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00478123
AURORAFEINCHEMIE-ZINC06665827