MMsINC Database Search


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MMsINC code: MMs02395849

Type: Neutral
Formula: C₇H₈N₄O₂

SMILES:

O=C1NC=Nc2n(cnc12)CCO

InChI:

InChI=1/C7H8N4O2/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13/h3-4,12H,1-2H2,(H,8,9,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0973 kcal/mol

Physical Properties
Molecular Weight: 180.167 g/mol	logS: -0.8476	SlogP: -0.455	Reactive groups: 0

Topological Properties
Globularity: 0.067474	Sterimol/B1: 2.52264	Sterimol/B2: 2.73484	Sterimol/B3: 2.93393
Sterimol/B4: 5.87342	Sterimol/L: 11.0916

Surface and Volume Properties
Accessible surface: 353.444	Positive charged surface: 262.64	Negative charged surface: 90.8043	Volume: 155.625
Hydrophobic surface: 164.836	Hydrophilic surface: 188.608

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.