MMsINC Database Search


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MMsINC code: MMs00019266

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(N)c1ccc(nc1)C

InChI:

InChI=1/C7H8N2O/c1-5-2-3-6(4-9-5)7(8)10/h2-4H,1H3,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6307 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.69225	SlogP: 0.48892	Reactive groups: 0

Topological Properties
Globularity: 0.0142686	Sterimol/B1: 2.09836	Sterimol/B2: 2.51215	Sterimol/B3: 2.8784
Sterimol/B4: 4.33767	Sterimol/L: 10.7344

Surface and Volume Properties
Accessible surface: 318.684	Positive charged surface: 204.815	Negative charged surface: 113.869	Volume: 133.375
Hydrophobic surface: 200.821	Hydrophilic surface: 117.863

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.