MMsINC Database Search


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MMsINC code: MMs02659481

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1[nH]cc2)C

InChI:

InChI=1/C8H9N3O2/c1-10-5-3-4-9-6(5)7(12)11(2)8(10)13/h3-4,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.93056 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -0.32206	SlogP: 0.6565	Reactive groups: 0

Topological Properties
Globularity: 0.0303524	Sterimol/B1: 2.12269	Sterimol/B2: 2.3745	Sterimol/B3: 2.51306
Sterimol/B4: 6.85697	Sterimol/L: 10.361

Surface and Volume Properties
Accessible surface: 348.11	Positive charged surface: 243.315	Negative charged surface: 104.795	Volume: 160.125
Hydrophobic surface: 212.412	Hydrophilic surface: 135.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.