MMsINC Database Search


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MMsINC code: MMs02147498

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C(NCc1ccncc1)CC#N

InChI:

InChI=1/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2816 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -0.53216	SlogP: 0.877884	Reactive groups: 0

Topological Properties
Globularity: 0.0913813	Sterimol/B1: 2.431	Sterimol/B2: 3.03319	Sterimol/B3: 3.07486
Sterimol/B4: 4.8136	Sterimol/L: 13.4301

Surface and Volume Properties
Accessible surface: 388.257	Positive charged surface: 268.004	Negative charged surface: 120.253	Volume: 172
Hydrophobic surface: 237.25	Hydrophilic surface: 151.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.