MMsINC Database Search


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MMsINC code: MMs02320842

Type: Neutral
Formula: C₁₀H₁₃N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)C1CCCC1)N

InChI:

InChI=1/C10H13N5O/c11-10-13-8-7(9(16)14-10)12-5-15(8)6-3-1-2-4-6/h5-6H,1-4H2,(H3,11,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2435 kcal/mol

Physical Properties
Molecular Weight: 219.248 g/mol	logS: -2.05699	SlogP: 0.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0872005	Sterimol/B1: 2.74516	Sterimol/B2: 3.25707	Sterimol/B3: 3.58372
Sterimol/B4: 5.75433	Sterimol/L: 12.0504

Surface and Volume Properties
Accessible surface: 413.278	Positive charged surface: 289.485	Negative charged surface: 123.793	Volume: 199
Hydrophobic surface: 228.795	Hydrophilic surface: 184.483

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.