MMsINC Database Search


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MMsINC code: MMs01606477

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C(NNC(=O)c1n[nH]c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H12N4O2/c20-14(10-6-2-1-3-7-10)18-19-15(21)13-11-8-4-5-9-12(11)16-17-13/h1-9H,(H,16,17)(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.053 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.01904	SlogP: 1.6377	Reactive groups: 0

Topological Properties
Globularity: 7.88454e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 3.49295
Sterimol/B4: 5.05173	Sterimol/L: 17.6557

Surface and Volume Properties
Accessible surface: 508.663	Positive charged surface: 261.959	Negative charged surface: 240.706	Volume: 256.375
Hydrophobic surface: 353.162	Hydrophilic surface: 155.501

Pharmacophoric Properties
Hydrogen bond donors: 4	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.