MMsINC Database Search


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MMsINC code: MMs02082106

Type: Neutral
Formula: C₁₀H₁₄N₆O₂

SMILES:

O(C(=O)CNc1ncnc2n(nnc12)CC)CC

InChI:

InChI=1/C10H14N6O2/c1-3-16-10-8(14-15-16)9(12-6-13-10)11-5-7(17)18-4-2/h6H,3-5H2,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3813 kcal/mol

Physical Properties
Molecular Weight: 250.262 g/mol	logS: -1.88834	SlogP: 0.4826	Reactive groups: 1

Topological Properties
Globularity: 0.0220979	Sterimol/B1: 2.0788	Sterimol/B2: 3.3711	Sterimol/B3: 3.49299
Sterimol/B4: 5.32906	Sterimol/L: 17.6069

Surface and Volume Properties
Accessible surface: 498.585	Positive charged surface: 358.916	Negative charged surface: 139.669	Volume: 230
Hydrophobic surface: 272.907	Hydrophilic surface: 225.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.