MMsINC Database Search


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MMsINC code: MMs00341487

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C/1NC(=N)N(C)\C\1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N4O/c1-17-11(12(18)16-13(17)14)6-8-7-15-10-5-3-2-4-9(8)10/h2-7,15H,1H3,(H2,14,16,18)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4297 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.86442	SlogP: 1.50517	Reactive groups: 0

Topological Properties
Globularity: 0.0963511	Sterimol/B1: 2.40355	Sterimol/B2: 2.45223	Sterimol/B3: 4.07928
Sterimol/B4: 5.86465	Sterimol/L: 13.2146

Surface and Volume Properties
Accessible surface: 439.414	Positive charged surface: 264.956	Negative charged surface: 171.157	Volume: 223.75
Hydrophobic surface: 254.514	Hydrophilic surface: 184.9

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.