MMsINC Database Search


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MMsINC code: MMs02213155

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

OCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3619 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -1.19555	SlogP: -0.3328	Reactive groups: 0

Topological Properties
Globularity: 0.0626255	Sterimol/B1: 2.55719	Sterimol/B2: 2.67529	Sterimol/B3: 2.95026
Sterimol/B4: 6.35264	Sterimol/L: 11.9846

Surface and Volume Properties
Accessible surface: 363.49	Positive charged surface: 294.465	Negative charged surface: 69.0248	Volume: 159.25
Hydrophobic surface: 154.561	Hydrophilic surface: 208.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.