MMsINC Database Search


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MMsINC code: MMs01641126

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NNC(=O)c1ccccc1C

InChI:

InChI=1/C18H16N4O3/c1-12-6-2-3-7-13(12)17(24)21-20-16(23)10-22-11-19-15-9-5-4-8-14(15)18(22)25/h2-9,11H,10H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9355 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.68062	SlogP: 1.57182	Reactive groups: 0

Topological Properties
Globularity: 0.0414525	Sterimol/B1: 2.54394	Sterimol/B2: 3.69469	Sterimol/B3: 4.08097
Sterimol/B4: 6.67699	Sterimol/L: 18.7353

Surface and Volume Properties
Accessible surface: 581.222	Positive charged surface: 338.959	Negative charged surface: 242.263	Volume: 311.125
Hydrophobic surface: 429.266	Hydrophilic surface: 151.956

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.