MMsINC Database Search


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MMsINC code: MMs02353209

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(n1c2c(nc1)cccc2)NC

InChI:

InChI=1/C9H9N3O/c1-10-9(13)12-6-11-7-4-2-3-5-8(7)12/h2-6H,1H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9365 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.92712	SlogP: 1.2238	Reactive groups: 0

Topological Properties
Globularity: 0.00892128	Sterimol/B1: 2.37291	Sterimol/B2: 2.37708	Sterimol/B3: 3.37764
Sterimol/B4: 4.52597	Sterimol/L: 12.5249

Surface and Volume Properties
Accessible surface: 360.254	Positive charged surface: 243.448	Negative charged surface: 116.806	Volume: 167.25
Hydrophobic surface: 285.561	Hydrophilic surface: 74.693

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.