MMsINC Database Search


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MMsINC code: MMs00909241

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NCc1cccnc1)c(ncc2)C

InChI:

InChI=1/C16H14N4O2/c1-10-12-7-13(16(22)20-14(12)4-6-18-10)15(21)19-9-11-3-2-5-17-8-11/h2-8H,9H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8251 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -1.96236	SlogP: 1.70332	Reactive groups: 0

Topological Properties
Globularity: 0.0360919	Sterimol/B1: 2.04745	Sterimol/B2: 3.47053	Sterimol/B3: 3.75721
Sterimol/B4: 6.78421	Sterimol/L: 16.4082

Surface and Volume Properties
Accessible surface: 523.615	Positive charged surface: 362.181	Negative charged surface: 161.434	Volume: 274.125
Hydrophobic surface: 391.413	Hydrophilic surface: 132.202

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.