MMsINC Database Search


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MMsINC code: MMs00062431

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

OC(Cn1c-2ncnc-2c(nc1)N)CO

InChI:

InChI=1/C8H11N5O2/c9-7-6-8(11-3-10-6)13(4-12-7)1-5(15)2-14/h3-5,14-15H,1-2,9H2/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4552 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -0.99301	SlogP: -1.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0645466	Sterimol/B1: 2.55503	Sterimol/B2: 2.79896	Sterimol/B3: 3.1355
Sterimol/B4: 6.59608	Sterimol/L: 12.6637

Surface and Volume Properties
Accessible surface: 392.356	Positive charged surface: 281.941	Negative charged surface: 110.414	Volume: 183.375
Hydrophobic surface: 159.502	Hydrophilic surface: 232.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.