MMsINC Database Search


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MMsINC code: MMs02356211

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

Oc1cc([N+](=O)[O-])ccc1C(=O)NCCCN(CC)CC

InChI:

InChI=1/C14H21N3O4/c1-3-16(4-2)9-5-8-15-14(19)12-7-6-11(17(20)21)10-13(12)18/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3101 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.71337	SlogP: 1.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0352849	Sterimol/B1: 2.37088	Sterimol/B2: 2.95851	Sterimol/B3: 4.73571
Sterimol/B4: 6.11336	Sterimol/L: 17.5517

Surface and Volume Properties
Accessible surface: 559.402	Positive charged surface: 352.333	Negative charged surface: 207.069	Volume: 284.25
Hydrophobic surface: 354.106	Hydrophilic surface: 205.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02356212
NCID-ZINC01733838