MMsINC Database Search


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MMsINC code: MMs03317942

Type: Neutral
Formula: C₇H₁₀N₆O₂

SMILES:

OC(Cn1nc2c(ncnc2N)n1)CO

InChI:

InChI=1/C7H10N6O2/c8-6-5-7(10-3-9-6)12-13(11-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H2,8,9,10,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9881 kcal/mol

Physical Properties
Molecular Weight: 210.197 g/mol	logS: -0.34509	SlogP: -1.5769	Reactive groups: 0

Topological Properties
Globularity: 0.051845	Sterimol/B1: 2.38698	Sterimol/B2: 2.70035	Sterimol/B3: 3.33736
Sterimol/B4: 5.48704	Sterimol/L: 13.0527

Surface and Volume Properties
Accessible surface: 403.505	Positive charged surface: 301.766	Negative charged surface: 101.739	Volume: 180.5
Hydrophobic surface: 118.69	Hydrophilic surface: 284.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.