MMsINC Database Search


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

MMsINC code: MMs01256064

Type: Neutral
Formula: C₁₉H₁₈N₄O₅

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COc1ncnc2c1ccc([N+](=O)[O-])c2

InChI:

InChI=1/C19H18N4O5/c1-27-15-5-2-13(3-6-15)8-9-20-18(24)11-28-19-16-7-4-14(23(25)26)10-17(16)21-12-22-19/h2-7,10,12H,8-9,11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2579 kcal/mol

Physical Properties
Molecular Weight: 382.376 g/mol	logS: -5.33861	SlogP: 2.28427	Reactive groups: 0

Topological Properties
Globularity: 0.0226088	Sterimol/B1: 2.74767	Sterimol/B2: 3.68538	Sterimol/B3: 4.67788
Sterimol/B4: 6.96422	Sterimol/L: 22.6693

Surface and Volume Properties
Accessible surface: 667.894	Positive charged surface: 411.933	Negative charged surface: 250.56	Volume: 343.875
Hydrophobic surface: 448.82	Hydrophilic surface: 219.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.