MMsINC Database Search


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MMsINC code: MMs02314771

Type: Neutral
Formula: C₁₃H₁₃N₅

SMILES:

[nH]1nc2c(ncnc2NCc2ccccc2)c1C

InChI:

InChI=1/C13H13N5/c1-9-11-12(18-17-9)13(16-8-15-11)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2344 kcal/mol

Physical Properties
Molecular Weight: 239.282 g/mol	logS: -2.72827	SlogP: 2.53982	Reactive groups: 0

Topological Properties
Globularity: 0.060096	Sterimol/B1: 3.34268	Sterimol/B2: 3.61692	Sterimol/B3: 3.6188
Sterimol/B4: 5.71613	Sterimol/L: 15.3455

Surface and Volume Properties
Accessible surface: 482.404	Positive charged surface: 322.68	Negative charged surface: 159.724	Volume: 233.375
Hydrophobic surface: 321.831	Hydrophilic surface: 160.573

Pharmacophoric Properties
Hydrogen bond donors: 3	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.