MMsINC Database Search


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

MMsINC code: MMs02082613

Type: Neutral
Formula: C₁₅H₁₆N₄O₄

SMILES:

O1c2cc(NC(=O)C(=O)NCCCn3ccnc3)ccc2OC1

InChI:

InChI=1/C15H16N4O4/c20-14(17-4-1-6-19-7-5-16-9-19)15(21)18-11-2-3-12-13(8-11)23-10-22-12/h2-3,5,7-9H,1,4,6,10H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4112 kcal/mol

Physical Properties
Molecular Weight: 316.317 g/mol	logS: -2.20898	SlogP: 1.0232	Reactive groups: 0

Topological Properties
Globularity: 0.0234649	Sterimol/B1: 2.54418	Sterimol/B2: 3.42869	Sterimol/B3: 3.54187
Sterimol/B4: 6.19399	Sterimol/L: 18.6388

Surface and Volume Properties
Accessible surface: 575.277	Positive charged surface: 410.074	Negative charged surface: 165.203	Volume: 284.625
Hydrophobic surface: 384.39	Hydrophilic surface: 190.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.