MMsINC Database Search


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MMsINC code: MMs02069014

Type: Neutral
Formula: C₈H₁₂N₆O

SMILES:

O(CCNc1ncnc2n(nnc12)C)C

InChI:

InChI=1/C8H12N6O/c1-14-8-6(12-13-14)7(10-5-11-8)9-3-4-15-2/h5H,3-4H2,1-2H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6097 kcal/mol

Physical Properties
Molecular Weight: 208.225 g/mol	logS: -0.96839	SlogP: 0.1758	Reactive groups: 0

Topological Properties
Globularity: 0.0284855	Sterimol/B1: 2.7723	Sterimol/B2: 2.93581	Sterimol/B3: 3.05372
Sterimol/B4: 5.73381	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 433.998	Positive charged surface: 359.436	Negative charged surface: 74.5627	Volume: 192.625
Hydrophobic surface: 287.385	Hydrophilic surface: 146.613

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.