MMsINC Database Search


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MMsINC code: MMs02222995

Type: Neutral
Formula: C₉H₁₁N₂O₂+

SMILES:

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

InChI:

InChI=1/C9H11N2O2/c1-8(12)13-10-7-9-3-5-11(2)6-4-9/h3-7H,1-2H3/q+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0588 kcal/mol

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -0.53316	SlogP: 0.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0101768	Sterimol/B1: 2.37466	Sterimol/B2: 2.5123	Sterimol/B3: 3.47063
Sterimol/B4: 4.24647	Sterimol/L: 14.1037

Surface and Volume Properties
Accessible surface: 398.713	Positive charged surface: 298.945	Negative charged surface: 99.7684	Volume: 176
Hydrophobic surface: 272.519	Hydrophilic surface: 126.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.