MMsINC Database Search


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MMsINC code: MMs00090024

Type: Neutral
Formula: C₁₁H₁₁N₅O₃

SMILES:

o1cccc1CNc1[nH]c2c(n1)N(C)C(=O)NC2=O

InChI:

InChI=1/C11H11N5O3/c1-16-8-7(9(17)15-11(16)18)13-10(14-8)12-5-6-3-2-4-19-6/h2-4H,5H2,1H3,(H2,12,13,14)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1517 kcal/mol

Physical Properties
Molecular Weight: 261.241 g/mol	logS: -2.81798	SlogP: 1.1808	Reactive groups: 0

Topological Properties
Globularity: 0.032819	Sterimol/B1: 1.99576	Sterimol/B2: 3.04985	Sterimol/B3: 3.45069
Sterimol/B4: 7.10907	Sterimol/L: 15.3856

Surface and Volume Properties
Accessible surface: 469.017	Positive charged surface: 290.44	Negative charged surface: 178.578	Volume: 223.5
Hydrophobic surface: 250.593	Hydrophilic surface: 218.424

Pharmacophoric Properties
Hydrogen bond donors: 4	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.