MMsINC Database Search


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MMsINC code: MMs03120486

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O(CCC)CC(=O)Nc1ncnc2[nH]cnc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9222 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -2.65691	SlogP: 0.718	Reactive groups: 0

Topological Properties
Globularity: 0.0118086	Sterimol/B1: 2.37517	Sterimol/B2: 2.37594	Sterimol/B3: 3.95787
Sterimol/B4: 4.99437	Sterimol/L: 16.5067

Surface and Volume Properties
Accessible surface: 470.371	Positive charged surface: 375.932	Negative charged surface: 94.4391	Volume: 216.125
Hydrophobic surface: 274.758	Hydrophilic surface: 195.613

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.