MMsINC Database Search


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MMsINC code: MMs03409503

Type: Neutral
Formula: C₁₄H₂₀N₄O₅

SMILES:

O=C(NC)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H20N4O5/c1-4-6-16(7-5-2)13-11(17(20)21)8-10(14(19)15-3)9-12(13)18(22)23/h8-9H,4-7H2,1-3H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.691 kcal/mol

Physical Properties
Molecular Weight: 324.337 g/mol	logS: -4.09684	SlogP: 2.489	Reactive groups: 0

Topological Properties
Globularity: 0.187192	Sterimol/B1: 2.37194	Sterimol/B2: 4.47838	Sterimol/B3: 6.22446
Sterimol/B4: 8.42557	Sterimol/L: 14.9549

Surface and Volume Properties
Accessible surface: 542.139	Positive charged surface: 328.143	Negative charged surface: 213.996	Volume: 290.5
Hydrophobic surface: 330.044	Hydrophilic surface: 212.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.