MMsINC Database Search


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MMsINC code: MMs01014360

Type: Ionized
Formula: C₁₅H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C15H13N3O2/c1-2-13-17-12-4-3-9-16-14(12)18(13)11-7-5-10(6-8-11)15(19)20/h3-9H,2H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3197 kcal/mol

Physical Properties
Molecular Weight: 266.28 g/mol	logS: -3.92528	SlogP: 1.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0856381	Sterimol/B1: 2.231	Sterimol/B2: 2.47302	Sterimol/B3: 4.29312
Sterimol/B4: 8.17173	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 476.559	Positive charged surface: 272.599	Negative charged surface: 203.96	Volume: 251.75
Hydrophobic surface: 337.639	Hydrophilic surface: 138.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014359
CHEMDIV-ZINC06751392