MMsINC Database Search


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MMsINC code: MMs01397672

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(C)c1cc(NC(=O)CN2N=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C16H14N4O3/c1-23-12-6-4-5-11(9-12)17-15(21)10-20-16(22)13-7-2-3-8-14(13)18-19-20/h2-9H,10H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5663 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.80153	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.0667441	Sterimol/B1: 3.0494	Sterimol/B2: 3.53477	Sterimol/B3: 4.63042
Sterimol/B4: 4.79412	Sterimol/L: 18.1595

Surface and Volume Properties
Accessible surface: 549.628	Positive charged surface: 330.97	Negative charged surface: 218.658	Volume: 282.25
Hydrophobic surface: 459.396	Hydrophilic surface: 90.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.