MMsINC Database Search


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MMsINC code: MMs02468403

Type: Neutral
Formula: C₁₅H₂₂N₄O₅

SMILES:

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

InChI:

InChI=1/C15H22N4O5/c1-5-7-17(8-6-2)14-12(18(21)22)9-11(15(20)16(3)4)10-13(14)19(23)24/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.648 kcal/mol

Physical Properties
Molecular Weight: 338.364 g/mol	logS: -3.99085	SlogP: 2.8312	Reactive groups: 0

Topological Properties
Globularity: 0.160244	Sterimol/B1: 2.37132	Sterimol/B2: 4.70874	Sterimol/B3: 5.78285
Sterimol/B4: 8.42974	Sterimol/L: 15.2024

Surface and Volume Properties
Accessible surface: 564.293	Positive charged surface: 358.592	Negative charged surface: 205.701	Volume: 309.25
Hydrophobic surface: 370.719	Hydrophilic surface: 193.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.