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MMsINC code: MMs02796134

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(C(=O)c1cc(Nc2ncnc3c2ccc(c3)C(O)=O)ccc1)CC

InChI:

InChI=1/C18H15N3O4/c1-2-25-18(24)12-4-3-5-13(8-12)21-16-14-7-6-11(17(22)23)9-15(14)19-10-20-16/h3-10H,2H2,1H3,(H,22,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2766 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.74434	SlogP: 3.2483	Reactive groups: 0

Topological Properties
Globularity: 0.0205611	Sterimol/B1: 2.6535	Sterimol/B2: 3.10755	Sterimol/B3: 3.64154
Sterimol/B4: 6.51349	Sterimol/L: 19.4006

Surface and Volume Properties
Accessible surface: 586.928	Positive charged surface: 365.401	Negative charged surface: 215.948	Volume: 305
Hydrophobic surface: 357.704	Hydrophilic surface: 229.224

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

MMs02796135
PUBCHEM-ZINC01293267