MMsINC Database Search


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MMsINC code: MMs01300246

Type: Ionized
Formula: C₁₇H₁₂N₃O₂-

SMILES:

O=C([O-])\C=C\c1cn(nc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H13N3O2/c21-16(22)9-8-14-12-20(15-6-2-1-3-7-15)19-17(14)13-5-4-10-18-11-13/h1-12H,(H,21,22)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3513 kcal/mol

Physical Properties
Molecular Weight: 290.302 g/mol	logS: -3.4115	SlogP: 1.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0207533	Sterimol/B1: 2.77363	Sterimol/B2: 2.8511	Sterimol/B3: 5.05099
Sterimol/B4: 7.95558	Sterimol/L: 14.6054

Surface and Volume Properties
Accessible surface: 534.944	Positive charged surface: 264.371	Negative charged surface: 270.573	Volume: 275.875
Hydrophobic surface: 377.289	Hydrophilic surface: 157.655

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:

MMs01300245
ENAMINE-ZINC03188435