MMsINC Database Search


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MMsINC code: MMs02893457

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

O=C(N)c1ccncc1C

InChI:

InChI=1/C7H8N2O/c1-5-4-9-3-2-6(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)=30.0561 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.53933	SlogP: 0.48892	Reactive groups: 0

Topological Properties
Globularity: 0.0268185	Sterimol/B1: 2.10923	Sterimol/B2: 2.1211	Sterimol/B3: 2.5062
Sterimol/B4: 6.64948	Sterimol/L: 9.21263

Surface and Volume Properties
Accessible surface: 303.446	Positive charged surface: 213.887	Negative charged surface: 89.5596	Volume: 131.25
Hydrophobic surface: 194.795	Hydrophilic surface: 108.651

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.