MMsINC Database Search


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MMsINC code: MMs00047063

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(N)c1cnccc1C

InChI:

InChI=1/C7H8N2O/c1-5-2-3-9-4-6(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)=36.5855 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.85278	SlogP: 0.48892	Reactive groups: 0

Topological Properties
Globularity: 0.0242187	Sterimol/B1: 1.969	Sterimol/B2: 2.10016	Sterimol/B3: 2.50486
Sterimol/B4: 6.11748	Sterimol/L: 9.42485

Surface and Volume Properties
Accessible surface: 304.013	Positive charged surface: 213.81	Negative charged surface: 90.2037	Volume: 131
Hydrophobic surface: 194.96	Hydrophilic surface: 109.053

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.