MMsINC Database Search


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MMsINC code: MMs02087481

Type: Neutral
Formula: C₁₅H₂₀N₄O₅

SMILES:

OC(=O)C(N1CCNCC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C15H20N4O5/c1-10-2-3-11(19(23)24)8-12(10)17-14(20)9-13(15(21)22)18-6-4-16-5-7-18/h2-3,8,13,16H,4-7,9H2,1H3,(H,17,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.696 kcal/mol

Physical Properties
Molecular Weight: 336.348 g/mol	logS: -2.2291	SlogP: 0.59022	Reactive groups: 0

Topological Properties
Globularity: 0.141134	Sterimol/B1: 2.89863	Sterimol/B2: 3.36972	Sterimol/B3: 5.26315
Sterimol/B4: 7.903	Sterimol/L: 14.0816

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 356.599	Negative charged surface: 199.191	Volume: 297.375
Hydrophobic surface: 353.245	Hydrophilic surface: 202.546

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.