MMsINC Database Search


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MMsINC code: MMs03470577

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C(N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C8H7N3O/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H2,9,12)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.422 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -1.88852	SlogP: 0.6618	Reactive groups: 0

Topological Properties
Globularity: 1.58523e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09784	Sterimol/B3: 3.39738
Sterimol/B4: 4.48323	Sterimol/L: 11.5304

Surface and Volume Properties
Accessible surface: 344.776	Positive charged surface: 200.862	Negative charged surface: 143.914	Volume: 147.125
Hydrophobic surface: 188.505	Hydrophilic surface: 156.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.