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MMsINC code: MMs03542615

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C1N(N=O)CCC1)Cc1ccccc1

InChI:

InChI=1/C14H17N3O4/c18-13(12-7-4-8-17(12)16-21)15-11(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,18)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3949 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.34099	SlogP: 0.94427	Reactive groups: 0

Topological Properties
Globularity: 0.140529	Sterimol/B1: 2.49787	Sterimol/B2: 3.5066	Sterimol/B3: 4.30829
Sterimol/B4: 8.77398	Sterimol/L: 13.0531

Surface and Volume Properties
Accessible surface: 519.999	Positive charged surface: 296.37	Negative charged surface: 223.629	Volume: 267.875
Hydrophobic surface: 413.651	Hydrophilic surface: 106.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03542616
PUBCHEM-ZINC06096514