MMsINC Database Search


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MMsINC code: MMs02214062

Type: Neutral
Formula: C₇H₉N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1577 kcal/mol

Physical Properties
Molecular Weight: 137.162 g/mol	logS: -0.24848	SlogP: -0.0308	Reactive groups: 0

Topological Properties
Globularity: 0.0140488	Sterimol/B1: 2.10226	Sterimol/B2: 2.51319	Sterimol/B3: 3.33058
Sterimol/B4: 4.15615	Sterimol/L: 10.6946

Surface and Volume Properties
Accessible surface: 319.856	Positive charged surface: 244.126	Negative charged surface: 75.73	Volume: 134.125
Hydrophobic surface: 155.405	Hydrophilic surface: 164.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.