MMsINC Database Search


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MMsINC code: MMs01754103

Type: Tautomer
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C/c1ccccc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C15H12N4O/c20-15(19-18-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)17-10-16-13/h1-10H,(H,16,17)(H,19,20)/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.34 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -3.95785	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 0.024607	Sterimol/B1: 2.51174	Sterimol/B2: 2.54935	Sterimol/B3: 3.22517
Sterimol/B4: 6.61775	Sterimol/L: 15.7428

Surface and Volume Properties
Accessible surface: 487.941	Positive charged surface: 288.519	Negative charged surface: 199.422	Volume: 250.5
Hydrophobic surface: 353.556	Hydrophilic surface: 134.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01754102
IBS-ZINC00551032