MMsINC Database Search


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MMsINC code: MMs02889398

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O(C(=O)C)CCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O2/c1-7(16)17-4-2-3-15-6-14-8-9(11)12-5-13-10(8)15/h5-6H,2-4H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9552 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.01539	SlogP: 0.6281	Reactive groups: 0

Topological Properties
Globularity: 0.0608463	Sterimol/B1: 2.50862	Sterimol/B2: 3.88805	Sterimol/B3: 4.37025
Sterimol/B4: 5.21773	Sterimol/L: 15.7747

Surface and Volume Properties
Accessible surface: 468.851	Positive charged surface: 354.382	Negative charged surface: 114.469	Volume: 217
Hydrophobic surface: 264.352	Hydrophilic surface: 204.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.