MMsINC Database Search


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MMsINC code: MMs01883550

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

o1c2c(ncnc2N2CCCC2C(O)=O)c2c1cccc2

InChI:

InChI=1/C15H13N3O3/c19-15(20)10-5-3-7-18(10)14-13-12(16-8-17-14)9-4-1-2-6-11(9)21-13/h1-2,4,6,8,10H,3,5,7H2,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.835 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.33544	SlogP: 2.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0682119	Sterimol/B1: 3.21395	Sterimol/B2: 3.95829	Sterimol/B3: 4.30886
Sterimol/B4: 5.09435	Sterimol/L: 14.3527

Surface and Volume Properties
Accessible surface: 494.613	Positive charged surface: 325.03	Negative charged surface: 163.74	Volume: 253.875
Hydrophobic surface: 335.177	Hydrophilic surface: 159.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01883551
IBS-ZINC04302467