MMsINC Database Search


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MMsINC code: MMs01361162

Type: Neutral
Formula: C₁₃H₁₁N₅O₃

SMILES:

O=C(N)c1cc(cc(NC(=O)c2nccnc2)c1)C(=O)N

InChI:

InChI=1/C13H11N5O3/c14-11(19)7-3-8(12(15)20)5-9(4-7)18-13(21)10-6-16-1-2-17-10/h1-6H,(H2,14,19)(H2,15,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1567 kcal/mol

Physical Properties
Molecular Weight: 285.263 g/mol	logS: -1.49575	SlogP: -0.0733	Reactive groups: 0

Topological Properties
Globularity: 0.0148164	Sterimol/B1: 2.62845	Sterimol/B2: 2.87339	Sterimol/B3: 5.13616
Sterimol/B4: 5.31384	Sterimol/L: 15.3365

Surface and Volume Properties
Accessible surface: 497.798	Positive charged surface: 332.474	Negative charged surface: 165.324	Volume: 247
Hydrophobic surface: 211.688	Hydrophilic surface: 286.11

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: no related molecules available.