MMsINC Database Search


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MMsINC code: MMs00490189

Type: Neutral
Formula: C₁₁H₈N₄O₂

SMILES:

O=C1Nc2nc(cn2NC1=O)-c1ccccc1

InChI:

InChI=1/C11H8N4O2/c16-9-10(17)14-15-6-8(12-11(15)13-9)7-4-2-1-3-5-7/h1-6H,(H,14,17)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2995 kcal/mol

Physical Properties
Molecular Weight: 228.211 g/mol	logS: -3.51545	SlogP: 0.5723	Reactive groups: 0

Topological Properties
Globularity: 1.68122e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.67214
Sterimol/B4: 3.67736	Sterimol/L: 14.0911

Surface and Volume Properties
Accessible surface: 413.255	Positive charged surface: 212.357	Negative charged surface: 200.898	Volume: 196.625
Hydrophobic surface: 209.655	Hydrophilic surface: 203.6

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