MMsINC Database Search


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MMsINC code: MMs01516818

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)CN1N=Nc2c(cccc2)C1=O

InChI:

InChI=1/C16H14N4O3/c1-23-14-9-5-4-8-13(14)17-15(21)10-20-16(22)11-6-2-3-7-12(11)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)=100.319 kcal/mol

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

Topological Properties
Globularity: 0.0622034	Sterimol/B1: 2.56304	Sterimol/B2: 3.46949	Sterimol/B3: 4.25037
Sterimol/B4: 6.93048	Sterimol/L: 16.7642

Surface and Volume Properties
Accessible surface: 539.876	Positive charged surface: 326.164	Negative charged surface: 213.712	Volume: 282.625
Hydrophobic surface: 461.362	Hydrophilic surface: 78.514

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.