MMsINC Database Search


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MMsINC code: MMs00788213

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

o1nc(NC(=O)c2cc3[nH]cnc3cc2)cc1C

InChI:

InChI=1/C12H10N4O2/c1-7-4-11(16-18-7)15-12(17)8-2-3-9-10(5-8)14-6-13-9/h2-6H,1H3,(H,13,14)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8573 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -3.04557	SlogP: 2.11162	Reactive groups: 0

Topological Properties
Globularity: 0.00376008	Sterimol/B1: 2.09865	Sterimol/B2: 2.512	Sterimol/B3: 2.9251
Sterimol/B4: 5.09447	Sterimol/L: 16.0966

Surface and Volume Properties
Accessible surface: 449.93	Positive charged surface: 257.519	Negative charged surface: 192.411	Volume: 216.75
Hydrophobic surface: 315.97	Hydrophilic surface: 133.96

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

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Ions/Tautomers related molecules: no related molecules available.