MMsINC Database Search


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MMsINC code: MMs02795900

Type: Ionized
Formula: C₁₇H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c(ncnc2Nc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C17H15N3O2/c1-10-6-7-12(8-11(10)2)20-16-15-13(17(21)22)4-3-5-14(15)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8905 kcal/mol

Physical Properties
Molecular Weight: 292.318 g/mol	logS: -5.24369	SlogP: 2.35374	Reactive groups: 0

Topological Properties
Globularity: 0.0228514	Sterimol/B1: 2.26903	Sterimol/B2: 3.21675	Sterimol/B3: 4.49749
Sterimol/B4: 6.05501	Sterimol/L: 15.3327

Surface and Volume Properties
Accessible surface: 511.332	Positive charged surface: 284.641	Negative charged surface: 221.299	Volume: 277.375
Hydrophobic surface: 380.64	Hydrophilic surface: 130.692

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

Parent related molecule:

MMs02795899
PUBCHEM-ZINC01293006