MMsINC Database Search


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MMsINC code: MMs00020919

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(N)Cc1ccncc1

InChI:

InChI=1/C7H8N2O/c8-7(10)5-6-1-3-9-4-2-6/h1-4H,5H2,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9987 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.44033	SlogP: 0.10937	Reactive groups: 0

Topological Properties
Globularity: 0.105336	Sterimol/B1: 2.43091	Sterimol/B2: 2.64867	Sterimol/B3: 3.50943
Sterimol/B4: 4.81369	Sterimol/L: 10.1049

Surface and Volume Properties
Accessible surface: 318.711	Positive charged surface: 238.428	Negative charged surface: 80.2825	Volume: 133.5
Hydrophobic surface: 196.26	Hydrophilic surface: 122.451

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.