MMsINC Database Search


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MMsINC code: MMs01936645

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc(NC(=O)CCCN2N=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C18H18N4O3/c1-25-14-7-4-6-13(12-14)19-17(23)10-5-11-22-18(24)15-8-2-3-9-16(15)20-21-22/h2-4,6-9,12H,5,10-11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4381 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.88522	SlogP: 3.5686	Reactive groups: 0

Topological Properties
Globularity: 0.0459168	Sterimol/B1: 3.09743	Sterimol/B2: 3.1624	Sterimol/B3: 4.6846
Sterimol/B4: 4.78771	Sterimol/L: 20.6269

Surface and Volume Properties
Accessible surface: 607.747	Positive charged surface: 382.061	Negative charged surface: 225.686	Volume: 315.625
Hydrophobic surface: 521.444	Hydrophilic surface: 86.303

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.