MMsINC Database Search


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MMsINC code: MMs00042264

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(N)c1c2cc(N)ccc2[nH]c1

InChI:

InChI=1/C9H9N3O/c10-5-1-2-8-6(3-5)7(4-12-8)9(11)13/h1-4,12H,10H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7481 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.64778	SlogP: 0.849	Reactive groups: 0

Topological Properties
Globularity: 1.16053e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0985	Sterimol/B3: 3.66029
Sterimol/B4: 4.77945	Sterimol/L: 11.1719

Surface and Volume Properties
Accessible surface: 358.288	Positive charged surface: 212.682	Negative charged surface: 139.518	Volume: 163
Hydrophobic surface: 145.371	Hydrophilic surface: 212.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.