MMsINC Database Search


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MMsINC code: MMs02041590

Type: Neutral
Formula: C₁₄H₁₆N₄O₅

SMILES:

O=C1N(CCN(CC)C1=O)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H16N4O5/c1-2-16-6-7-17(14(21)13(16)20)9-12(19)15-10-4-3-5-11(8-10)18(22)23/h3-5,8H,2,6-7,9H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.494 kcal/mol

Physical Properties
Molecular Weight: 320.305 g/mol	logS: -2.98641	SlogP: 0.224	Reactive groups: 0

Topological Properties
Globularity: 0.0487927	Sterimol/B1: 3.30513	Sterimol/B2: 4.00186	Sterimol/B3: 4.10281
Sterimol/B4: 4.31951	Sterimol/L: 18.4982

Surface and Volume Properties
Accessible surface: 546.128	Positive charged surface: 319.045	Negative charged surface: 227.084	Volume: 280.875
Hydrophobic surface: 328.646	Hydrophilic surface: 217.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.