MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02928975

Type: Neutral
Formula: C₁₅H₁₇N₅O₄

SMILES:

O=C(NCCC)c1n(ncc1NC(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C15H17N5O4/c1-3-8-16-15(22)13-12(9-17-19(13)2)18-14(21)10-4-6-11(7-5-10)20(23)24/h4-7,9H,3,8H2,1-2H3,(H,16,22)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2235 kcal/mol

Physical Properties
Molecular Weight: 331.332 g/mol	logS: -3.30318	SlogP: 2.0796	Reactive groups: 0

Topological Properties
Globularity: 0.0314215	Sterimol/B1: 2.14336	Sterimol/B2: 2.6784	Sterimol/B3: 4.02588
Sterimol/B4: 9.2673	Sterimol/L: 16.4601

Surface and Volume Properties
Accessible surface: 597.324	Positive charged surface: 355.834	Negative charged surface: 241.49	Volume: 296.5
Hydrophobic surface: 396.644	Hydrophilic surface: 200.68

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.