MMsINC Database Search


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MMsINC code: MMs03454364

Type: Neutral
Formula: C₈H₁₁N₅O₂

SMILES:

O(CCO)Cn1c2ncnc(N)c2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3082 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -1.04369	SlogP: -0.3587	Reactive groups: 0

Topological Properties
Globularity: 0.0216579	Sterimol/B1: 2.47842	Sterimol/B2: 2.59861	Sterimol/B3: 2.71606
Sterimol/B4: 5.56017	Sterimol/L: 13.8348

Surface and Volume Properties
Accessible surface: 421.484	Positive charged surface: 349.747	Negative charged surface: 71.7367	Volume: 187
Hydrophobic surface: 201.347	Hydrophilic surface: 220.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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.