MMsINC Database Search


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MMsINC code: MMs02351626

Type: Neutral
Formula: C₁₂H₁₃N₅O

SMILES:

O=CN(Cc1ccccc1)c1c(ncnc1N)N

InChI:

InChI=1/C12H13N5O/c13-11-10(12(14)16-7-15-11)17(8-18)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0591 kcal/mol

Physical Properties
Molecular Weight: 243.27 g/mol	logS: -2.1123	SlogP: 1.0704	Reactive groups: 0

Topological Properties
Globularity: 0.151919	Sterimol/B1: 3.07136	Sterimol/B2: 3.62933	Sterimol/B3: 4.20177
Sterimol/B4: 4.99688	Sterimol/L: 11.8293

Surface and Volume Properties
Accessible surface: 430.668	Positive charged surface: 286.746	Negative charged surface: 143.922	Volume: 229.375
Hydrophobic surface: 222.198	Hydrophilic surface: 208.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.