MMsINC Database Search


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MMsINC code: MMs00053077

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=C(Nc1ncccc1)N

InChI:

InChI=1/C6H7N3O/c7-6(10)9-5-3-1-2-4-8-5/h1-4H,(H3,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.66177 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.5873	SlogP: 0.5722	Reactive groups: 0

Topological Properties
Globularity: 0.00057341	Sterimol/B1: 2.097	Sterimol/B2: 2.17457	Sterimol/B3: 2.86072
Sterimol/B4: 4.83046	Sterimol/L: 10.7283

Surface and Volume Properties
Accessible surface: 312.964	Positive charged surface: 212.845	Negative charged surface: 100.12	Volume: 126.625
Hydrophobic surface: 168.321	Hydrophilic surface: 144.643

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.