MMsINC Database Search


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MMsINC code: MMs01906440

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O1c2c(OCC1C(=O)N\N=C/1\c3c(N(C)C\1=O)cccc3)cccc2

InChI:

InChI=1/C18H15N3O4/c1-21-12-7-3-2-6-11(12)16(18(21)23)19-20-17(22)15-10-24-13-8-4-5-9-14(13)25-15/h2-9,15H,10H2,1H3,(H,20,22)/b19-16+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.015 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.35793	SlogP: 1.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0231677	Sterimol/B1: 3.10253	Sterimol/B2: 3.18359	Sterimol/B3: 3.50509
Sterimol/B4: 6.41857	Sterimol/L: 17.7131

Surface and Volume Properties
Accessible surface: 574.295	Positive charged surface: 342.201	Negative charged surface: 232.095	Volume: 304.875
Hydrophobic surface: 445.391	Hydrophilic surface: 128.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.