MMsINC Database Search


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MMsINC code: MMs01933979

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCN1N=Nc2c(cccc2)C1=O

InChI:

InChI=1/C18H18N4O4/c1-25-12-7-8-16(26-2)15(11-12)19-17(23)9-10-22-18(24)13-5-3-4-6-14(13)20-21-22/h3-8,11H,9-10H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9989 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -3.73383	SlogP: 3.1871	Reactive groups: 0

Topological Properties
Globularity: 0.0335811	Sterimol/B1: 2.56631	Sterimol/B2: 3.66482	Sterimol/B3: 3.67194
Sterimol/B4: 9.07603	Sterimol/L: 18.6837

Surface and Volume Properties
Accessible surface: 614.184	Positive charged surface: 415.62	Negative charged surface: 198.564	Volume: 326.125
Hydrophobic surface: 527.49	Hydrophilic surface: 86.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.