MMsINC Database Search


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MMsINC code: MMs01749316

Type: Neutral
Formula: C₉H₉N₅

SMILES:

n1cc(ccc1)/C(=N\n1cnnc1)/C

InChI:

InChI=1/C9H9N5/c1-8(9-3-2-4-10-5-9)13-14-6-11-12-7-14/h2-7H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1618 kcal/mol

Physical Properties
Molecular Weight: 187.206 g/mol	logS: -0.93255	SlogP: 0.9454	Reactive groups: 0

Topological Properties
Globularity: 0.037813	Sterimol/B1: 2.08957	Sterimol/B2: 2.36199	Sterimol/B3: 3.10289
Sterimol/B4: 5.41311	Sterimol/L: 12.7966

Surface and Volume Properties
Accessible surface: 379.158	Positive charged surface: 250.446	Negative charged surface: 128.712	Volume: 177.25
Hydrophobic surface: 295.459	Hydrophilic surface: 83.699

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.