MMsINC Database Search


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MMsINC code: MMs01977451

Type: Neutral
Formula: C₁₃H₁₁N₅O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1)C

InChI:

InChI=1/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0473 kcal/mol

Physical Properties
Molecular Weight: 269.264 g/mol	logS: -3.78525	SlogP: 1.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0184167	Sterimol/B1: 2.40648	Sterimol/B2: 3.06491	Sterimol/B3: 3.59345
Sterimol/B4: 5.30548	Sterimol/L: 16.1595

Surface and Volume Properties
Accessible surface: 489.114	Positive charged surface: 365.13	Negative charged surface: 123.984	Volume: 241
Hydrophobic surface: 322.178	Hydrophilic surface: 166.936

Pharmacophoric Properties
Hydrogen bond donors: 4	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.