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MMsINC code: MMs02795942

Type: Ionized
Formula: C₁₈H₁₆N₃O₃-

SMILES:

O(C(C)C)c1ccc(Nc2ncnc3c2c(ccc3)C(=O)[O-])cc1

InChI:

InChI=1/C18H17N3O3/c1-11(2)24-13-8-6-12(7-9-13)21-17-16-14(18(22)23)4-3-5-15(16)19-10-20-17/h3-11H,1-2H3,(H,22,23)(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2515 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -5.00065	SlogP: 2.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0194956	Sterimol/B1: 2.25193	Sterimol/B2: 3.80751	Sterimol/B3: 4.68986
Sterimol/B4: 6.05687	Sterimol/L: 17.7849

Surface and Volume Properties
Accessible surface: 563.126	Positive charged surface: 337.946	Negative charged surface: 219.782	Volume: 302.75
Hydrophobic surface: 385.649	Hydrophilic surface: 177.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02795941
PUBCHEM-ZINC01293035