MMsINC Database Search


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MMsINC code: MMs00375430

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

OC(=O)c1c2[nH]cc(c2ccc1)\C=N\NC(=O)c1ccncc1

InChI:

InChI=1/C16H12N4O3/c21-15(10-4-6-17-7-5-10)20-19-9-11-8-18-14-12(11)2-1-3-13(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)=77.1044 kcal/mol

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

Topological Properties
Globularity: 1.89165e-07	Sterimol/B1: 2.09824	Sterimol/B2: 2.10154	Sterimol/B3: 2.5287
Sterimol/B4: 7.12399	Sterimol/L: 18.1718

Surface and Volume Properties
Accessible surface: 539.248	Positive charged surface: 321.977	Negative charged surface: 210.887	Volume: 275.875
Hydrophobic surface: 318.889	Hydrophilic surface: 220.359

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

MMs00375431
ASINEX-ZINC04832315