MMsINC Database Search


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MMsINC code: MMs00094796

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1nccnc1

InChI:

InChI=1/C12H10N4O2/c17-11-4-2-1-3-9(11)7-15-16-12(18)10-8-13-5-6-14-10/h1-8,17H,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.761 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -0.81284	SlogP: 0.9461	Reactive groups: 0

Topological Properties
Globularity: 0.00147548	Sterimol/B1: 2.13891	Sterimol/B2: 2.17384	Sterimol/B3: 2.8789
Sterimol/B4: 4.95435	Sterimol/L: 16.4253

Surface and Volume Properties
Accessible surface: 463.372	Positive charged surface: 324.07	Negative charged surface: 139.302	Volume: 219.875
Hydrophobic surface: 322.889	Hydrophilic surface: 140.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.