MMsINC Database Search


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MMsINC code: MMs02265373

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O(CC)C(=O)Nc1nc2ncc(nc2c(N)c1)C

InChI:

InChI=1/C11H13N5O2/c1-3-18-11(17)16-8-4-7(12)9-10(15-8)13-5-6(2)14-9/h4-5H,3H2,1-2H3,(H3,12,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8926 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -2.08721	SlogP: 1.48382	Reactive groups: 0

Topological Properties
Globularity: 0.009975	Sterimol/B1: 2.37945	Sterimol/B2: 2.5384	Sterimol/B3: 4.09069
Sterimol/B4: 5.59277	Sterimol/L: 15.8839

Surface and Volume Properties
Accessible surface: 478.043	Positive charged surface: 350.911	Negative charged surface: 127.132	Volume: 227
Hydrophobic surface: 279.868	Hydrophilic surface: 198.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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.