MMsINC Database Search


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MMsINC code: MMs01063326

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O=C1N(CC(=O)Nc2n[nH]c(c2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H12N4O3/c1-8-6-11(17-16-8)15-12(19)7-18-13(20)9-4-2-3-5-10(9)14(18)21/h2-6H,7H2,1H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7066 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -2.99185	SlogP: 0.95282	Reactive groups: 0

Topological Properties
Globularity: 0.0739657	Sterimol/B1: 2.11113	Sterimol/B2: 3.99366	Sterimol/B3: 4.00176
Sterimol/B4: 6.50281	Sterimol/L: 15.1654

Surface and Volume Properties
Accessible surface: 502.198	Positive charged surface: 290.552	Negative charged surface: 211.647	Volume: 251.5
Hydrophobic surface: 298.456	Hydrophilic surface: 203.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.