MMsINC Database Search


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MMsINC code: MMs00573453

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)CCO)-c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H16N4O5/c1-17-12-9-19(6-7-21)14(13(12)15(22)18(2)16(17)23)10-4-3-5-11(8-10)20(24)25/h3-5,8-9,21H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9553 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -3.04602	SlogP: 1.9638	Reactive groups: 0

Topological Properties
Globularity: 0.114239	Sterimol/B1: 3.85653	Sterimol/B2: 4.00678	Sterimol/B3: 4.02007
Sterimol/B4: 7.04866	Sterimol/L: 13.1126

Surface and Volume Properties
Accessible surface: 553.695	Positive charged surface: 355.755	Negative charged surface: 197.941	Volume: 301.125
Hydrophobic surface: 345.867	Hydrophilic surface: 207.828

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.