MMsINC Database Search


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MMsINC code: MMs02796086

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O1C(CN(CC1C)c1ncnc2c1ccc(c2)C(O)=O)C

InChI:

InChI=1/C15H17N3O3/c1-9-6-18(7-10(2)21-9)14-12-4-3-11(15(19)20)5-13(12)16-8-17-14/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.673 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.28839	SlogP: 1.9416	Reactive groups: 0

Topological Properties
Globularity: 0.179637	Sterimol/B1: 2.40152	Sterimol/B2: 3.55078	Sterimol/B3: 6.10849
Sterimol/B4: 7.21801	Sterimol/L: 14.2675

Surface and Volume Properties
Accessible surface: 520.827	Positive charged surface: 355.608	Negative charged surface: 161.372	Volume: 270.375
Hydrophobic surface: 307.547	Hydrophilic surface: 213.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02796087
PUBCHEM-ZINC01293204