MMsINC Database Search


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MMsINC code: MMs02488054

Type: Neutral
Formula: C₉H₉N₅O

SMILES:

O=C1N(C(N)=N)C(=Nc2c1cccc2)N

InChI:

InChI=1/C9H9N5O/c10-8(11)14-7(15)5-3-1-2-4-6(5)13-9(14)12/h1-4H,(H3,10,11)(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.46685 kcal/mol

Physical Properties
Molecular Weight: 203.205 g/mol	logS: -2.56795	SlogP: -0.01793	Reactive groups: 0

Topological Properties
Globularity: 0.0171154	Sterimol/B1: 1.85652	Sterimol/B2: 3.22436	Sterimol/B3: 4.03684
Sterimol/B4: 4.3896	Sterimol/L: 11.8983

Surface and Volume Properties
Accessible surface: 375.716	Positive charged surface: 240.367	Negative charged surface: 135.349	Volume: 178.25
Hydrophobic surface: 166.132	Hydrophilic surface: 209.584

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.