MMsINC Database Search


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MMsINC code: MMs01386566

Type: Neutral
Formula: C₁₆H₁₈N₄O₅

SMILES:

O=C1N(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C)C(=O)NC12CCCC2

InChI:

InChI=1/C16H18N4O5/c1-10(13(21)17-11-5-4-6-12(9-11)20(24)25)19-14(22)16(18-15(19)23)7-2-3-8-16/h4-6,9-10H,2-3,7-8H2,1H3,(H,17,21)(H,18,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0007 kcal/mol

Physical Properties
Molecular Weight: 346.343 g/mol	logS: -4.10428	SlogP: 1.7864	Reactive groups: 0

Topological Properties
Globularity: 0.0451518	Sterimol/B1: 2.17231	Sterimol/B2: 3.64315	Sterimol/B3: 3.93007
Sterimol/B4: 7.50997	Sterimol/L: 18.0004

Surface and Volume Properties
Accessible surface: 566.312	Positive charged surface: 311.651	Negative charged surface: 254.66	Volume: 303.375
Hydrophobic surface: 358.292	Hydrophilic surface: 208.02

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: no related molecules available.