MMsINC Database Search


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MMsINC code: MMs00593337

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)C1CC1

InChI:

InChI=1/C15H13N5O2/c21-14(12-7-11(17-18-12)8-5-6-8)20-19-13-9-3-1-2-4-10(9)16-15(13)22/h1-4,7-8H,5-6H2,(H,17,18)(H,20,21)(H,16,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3974 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -3.39173	SlogP: 1.3733	Reactive groups: 0

Topological Properties
Globularity: 0.00985805	Sterimol/B1: 2.47168	Sterimol/B2: 2.72484	Sterimol/B3: 3.25263
Sterimol/B4: 5.92435	Sterimol/L: 18.3684

Surface and Volume Properties
Accessible surface: 541.989	Positive charged surface: 302.618	Negative charged surface: 239.371	Volume: 268
Hydrophobic surface: 298.726	Hydrophilic surface: 243.263

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.