MMsINC Database Search


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MMsINC code: MMs02672167

Type: Neutral
Formula: C₉H₁₄N₄O₂

SMILES:

O(CC)C(=O)NCc1cnc(nc1N)C

InChI:

InChI=1/C9H14N4O2/c1-3-15-9(14)12-5-7-4-11-6(2)13-8(7)10/h4H,3,5H2,1-2H3,(H,12,14)(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.03 kcal/mol

Physical Properties
Molecular Weight: 210.237 g/mol	logS: -0.86233	SlogP: 0.87972	Reactive groups: 0

Topological Properties
Globularity: 0.0804344	Sterimol/B1: 2.39249	Sterimol/B2: 4.04386	Sterimol/B3: 4.13521
Sterimol/B4: 4.73279	Sterimol/L: 15.3343

Surface and Volume Properties
Accessible surface: 448.678	Positive charged surface: 333.995	Negative charged surface: 114.684	Volume: 200.375
Hydrophobic surface: 262.126	Hydrophilic surface: 186.552

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.