MMsINC Database Search


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MMsINC code: MMs00568005

Type: Ionized
Formula: C₁₅H₁₃N₄O-

SMILES:

O(Cc1ccccc1C)c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C15H13N4O/c1-11-4-2-3-5-13(11)10-20-14-8-6-12(7-9-14)15-16-18-19-17-15/h2-9H,10H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5617 kcal/mol

Physical Properties
Molecular Weight: 265.296 g/mol	logS: -4.33771	SlogP: 2.64962	Reactive groups: 0

Topological Properties
Globularity: 0.00981072	Sterimol/B1: 2.04402	Sterimol/B2: 2.46954	Sterimol/B3: 2.83478
Sterimol/B4: 6.76622	Sterimol/L: 17.2418

Surface and Volume Properties
Accessible surface: 501.597	Positive charged surface: 231.264	Negative charged surface: 270.333	Volume: 257.25
Hydrophobic surface: 376.095	Hydrophilic surface: 125.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00568004
CHEMBLOCK-ZINC04653740