MMsINC Database Search


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MMsINC code: MMs00497166

Type: Neutral
Formula: C₁₃H₁₁N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1nn(cc1)C

InChI:

InChI=1/C13H11N5O2/c1-18-7-6-10(17-18)12(19)16-15-11-8-4-2-3-5-9(8)14-13(11)20/h2-7H,1H3,(H,16,19)(H,14,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.68 kcal/mol

Physical Properties
Molecular Weight: 269.264 g/mol	logS: -2.67085	SlogP: 0.8655	Reactive groups: 0

Topological Properties
Globularity: 0.00637622	Sterimol/B1: 2.51771	Sterimol/B2: 2.5395	Sterimol/B3: 2.89621
Sterimol/B4: 7.12151	Sterimol/L: 14.263

Surface and Volume Properties
Accessible surface: 494.851	Positive charged surface: 288.966	Negative charged surface: 205.886	Volume: 240.625
Hydrophobic surface: 300.551	Hydrophilic surface: 194.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.