MMsINC Database Search


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

MMsINC code: MMs02670534

Type: Ionized
Formula: C₁₈H₁₂N₃O₂-

SMILES:

O=C([O-])c1ccc(cc1)Cn1nnc2c1cc1c(c2)cccc1

InChI:

InChI=1/C18H13N3O2/c22-18(23)13-7-5-12(6-8-13)11-21-17-10-15-4-2-1-3-14(15)9-16(17)19-20-21/h1-10H,11H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1343 kcal/mol

Physical Properties
Molecular Weight: 302.313 g/mol	logS: -4.9263	SlogP: 2.2627	Reactive groups: 0

Topological Properties
Globularity: 0.122052	Sterimol/B1: 3.34094	Sterimol/B2: 3.7204	Sterimol/B3: 4.28067
Sterimol/B4: 6.96615	Sterimol/L: 14.3988

Surface and Volume Properties
Accessible surface: 515.984	Positive charged surface: 238.042	Negative charged surface: 269.078	Volume: 280.125
Hydrophobic surface: 362.388	Hydrophilic surface: 153.596

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:

MMs02670533
PUBCHEM-ZINC00386974