MMsINC Database Search


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MMsINC code: MMs00816058

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

OC(=O)c1c2[nH]cc(c2ccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C16H12N4O3/c21-15(10-3-2-6-17-7-10)20-19-9-11-8-18-14-12(11)4-1-5-13(14)16(22)23/h1-9,18H,(H,20,21)(H,22,23)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7779 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -2.53931	SlogP: 2.025	Reactive groups: 0

Topological Properties
Globularity: 2.09204e-07	Sterimol/B1: 2.09895	Sterimol/B2: 2.10059	Sterimol/B3: 2.52336
Sterimol/B4: 7.13584	Sterimol/L: 18.815

Surface and Volume Properties
Accessible surface: 539.51	Positive charged surface: 319.893	Negative charged surface: 213.232	Volume: 279
Hydrophobic surface: 319.369	Hydrophilic surface: 220.141

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00816059
CHEMBRIDGE-ZINC04964469