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MMsINC code: MMs02741791

Type: Neutral
Formula: C₁₅H₁₇N₅O₄+2

SMILES:

O(C[n+]1ccc(cc1\C=N\O)\C=N\O)C[n+]1ccc(cc1)C(=O)N

InChI:

InChI=1/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.608 kcal/mol

Physical Properties
Molecular Weight: 331.332 g/mol	logS: -0.00352	SlogP: 0.1413	Reactive groups: 0

Topological Properties
Globularity: 0.0445838	Sterimol/B1: 2.45441	Sterimol/B2: 4.83727	Sterimol/B3: 5.78384
Sterimol/B4: 6.98679	Sterimol/L: 16.6038

Surface and Volume Properties
Accessible surface: 600.522	Positive charged surface: 417.854	Negative charged surface: 182.668	Volume: 302
Hydrophobic surface: 245.786	Hydrophilic surface: 354.736

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
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.