MMsINC Database Search


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MMsINC code: MMs01253755

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C18H17N3O4/c1-10-8-14(11(2)20(10)3)15(22)9-21-17(23)13-7-5-4-6-12(13)16(19-21)18(24)25/h4-8H,9H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.016 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.14456	SlogP: 2.12854	Reactive groups: 0

Topological Properties
Globularity: 0.103166	Sterimol/B1: 2.3449	Sterimol/B2: 4.78956	Sterimol/B3: 5.84431
Sterimol/B4: 6.25584	Sterimol/L: 16.6506

Surface and Volume Properties
Accessible surface: 581.191	Positive charged surface: 359.043	Negative charged surface: 222.148	Volume: 312.625
Hydrophobic surface: 407.236	Hydrophilic surface: 173.955

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01253756
ENAMINE-ZINC02618284