MMsINC Database Search


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MMsINC code: MMs00700548

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=C(Nc1ccncc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C12H10N4O2/c17-11(15-9-1-5-13-6-2-9)12(18)16-10-3-7-14-8-4-10/h1-8H,(H,13,15,17)(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0061 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -1.06712	SlogP: 1.0538	Reactive groups: 0

Topological Properties
Globularity: 0.00749819	Sterimol/B1: 2.22463	Sterimol/B2: 2.66477	Sterimol/B3: 2.89914
Sterimol/B4: 4.92998	Sterimol/L: 15.1686

Surface and Volume Properties
Accessible surface: 451.312	Positive charged surface: 322.257	Negative charged surface: 129.055	Volume: 218.75
Hydrophobic surface: 329.889	Hydrophilic surface: 121.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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.