MMsINC Database Search


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MMsINC code: MMs03454430

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O1C(CCC1n1c-2ncnc-2c(nc1)N)CO

InChI:

InChI=1/C10H13N5O2/c11-9-8-10(13-4-12-8)15(5-14-9)7-2-1-6(3-16)17-7/h4-7,16H,1-3,11H2/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7783 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.7713	SlogP: 0.1255	Reactive groups: 0

Topological Properties
Globularity: 0.12183	Sterimol/B1: 2.37991	Sterimol/B2: 3.07458	Sterimol/B3: 4.39778
Sterimol/B4: 6.41935	Sterimol/L: 12.521

Surface and Volume Properties
Accessible surface: 432.495	Positive charged surface: 308.944	Negative charged surface: 123.551	Volume: 210.75
Hydrophobic surface: 214.079	Hydrophilic surface: 218.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.