MMsINC Database Search


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MMsINC code: MMs01817836

Type: Neutral
Formula: C₁₆H₁₃N₅O₃

SMILES:

o1c2c(ncnc2-n2ncc(C(OCC)=O)c2N)c2c1cccc2

InChI:

InChI=1/C16H13N5O3/c1-2-23-16(22)10-7-20-21(14(10)17)15-13-12(18-8-19-15)9-5-3-4-6-11(9)24-13/h3-8H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.988 kcal/mol

Physical Properties
Molecular Weight: 323.312 g/mol	logS: -4.7548	SlogP: 2.3206	Reactive groups: 0

Topological Properties
Globularity: 0.00412403	Sterimol/B1: 2.37472	Sterimol/B2: 2.37597	Sterimol/B3: 3.07619
Sterimol/B4: 7.37177	Sterimol/L: 18.5661

Surface and Volume Properties
Accessible surface: 566.669	Positive charged surface: 378.611	Negative charged surface: 181.245	Volume: 288.125
Hydrophobic surface: 383.669	Hydrophilic surface: 183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.