MMsINC Database Search


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MMsINC code: MMs00265382

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NCCC(O)=O

InChI:

InChI=1/C14H15N3O4/c18-12(15-7-5-13(19)20)6-8-17-9-16-11-4-2-1-3-10(11)14(17)21/h1-4,9H,5-8H2,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.27423 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -1.91399	SlogP: 0.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0400481	Sterimol/B1: 2.44603	Sterimol/B2: 2.97241	Sterimol/B3: 3.66971
Sterimol/B4: 5.64914	Sterimol/L: 18.9074

Surface and Volume Properties
Accessible surface: 532.95	Positive charged surface: 340.475	Negative charged surface: 192.475	Volume: 262.25
Hydrophobic surface: 319.173	Hydrophilic surface: 213.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00265383
ASINEX-ZINC02210593