MMsINC Database Search


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MMsINC code: MMs01960348

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C18H16N4O3/c19-17(24)12-5-1-4-8-15(12)21-16(23)9-10-22-11-20-14-7-3-2-6-13(14)18(22)25/h1-8,11H,9-10H2,(H2,19,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3859 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.11221	SlogP: 1.9299	Reactive groups: 0

Topological Properties
Globularity: 0.0361092	Sterimol/B1: 2.841	Sterimol/B2: 3.87056	Sterimol/B3: 4.15973
Sterimol/B4: 5.85941	Sterimol/L: 18.4

Surface and Volume Properties
Accessible surface: 579.776	Positive charged surface: 350.4	Negative charged surface: 229.377	Volume: 307.625
Hydrophobic surface: 389.521	Hydrophilic surface: 190.255

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.