MMsINC Database Search


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MMsINC code: MMs00831994

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)N

InChI:

InChI=1/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.18545 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -2.13866	SlogP: 0.3762	Reactive groups: 0

Topological Properties
Globularity: 1.10153e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09874	Sterimol/B3: 4.21536
Sterimol/B4: 4.44259	Sterimol/L: 10.7149

Surface and Volume Properties
Accessible surface: 329.317	Positive charged surface: 198.167	Negative charged surface: 131.15	Volume: 147.875
Hydrophobic surface: 168.831	Hydrophilic surface: 160.486

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