MMsINC Database Search


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MMsINC code: MMs03460679

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=[N+]([O-])c1cc2nc3c(cccc3)c(NCCN(C)C)c2cc1

InChI:

InChI=1/C17H18N4O2/c1-20(2)10-9-18-17-13-5-3-4-6-15(13)19-16-11-12(21(22)23)7-8-14(16)17/h3-8,11H,9-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.912 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.30468	SlogP: 3.2697	Reactive groups: 0

Topological Properties
Globularity: 0.0554731	Sterimol/B1: 3.21533	Sterimol/B2: 3.34237	Sterimol/B3: 4.12581
Sterimol/B4: 8.98271	Sterimol/L: 14.8833

Surface and Volume Properties
Accessible surface: 553.39	Positive charged surface: 338.963	Negative charged surface: 204.431	Volume: 296.625
Hydrophobic surface: 427.119	Hydrophilic surface: 126.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03460680
PUBCHEM-ZINC05957894