MMsINC Database Search


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MMsINC code: MMs01873584

Type: Neutral
Formula: C₇H₉N₅O

SMILES:

OCCc1nc(N)c2nc[nH]c2n1

InChI:

InChI=1/C7H9N5O/c8-6-5-7(10-3-9-5)12-4(11-6)1-2-13/h3,13H,1-2H2,(H3,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.604 kcal/mol

Physical Properties
Molecular Weight: 179.183 g/mol	logS: -1.16839	SlogP: -0.53013	Reactive groups: 0

Topological Properties
Globularity: 0.0596236	Sterimol/B1: 2.33591	Sterimol/B2: 2.9739	Sterimol/B3: 3.16299
Sterimol/B4: 5.95311	Sterimol/L: 12.1565

Surface and Volume Properties
Accessible surface: 370.424	Positive charged surface: 296.511	Negative charged surface: 73.9129	Volume: 157.625
Hydrophobic surface: 162.814	Hydrophilic surface: 207.61

Pharmacophoric Properties
Hydrogen bond donors: 5	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.