MMsINC Database Search


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MMsINC code: MMs01535464

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O\N=C(/N)\c1ccc(cc1)CC

InChI:

InChI=1/C9H12N2O/c1-2-7-3-5-8(6-4-7)9(10)11-12/h3-6,12H,2H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1788 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -2.44136	SlogP: 1.34347	Reactive groups: 0

Topological Properties
Globularity: 0.0618002	Sterimol/B1: 2.26148	Sterimol/B2: 3.53966	Sterimol/B3: 3.57462
Sterimol/B4: 4.17048	Sterimol/L: 11.7912

Surface and Volume Properties
Accessible surface: 370.023	Positive charged surface: 242.972	Negative charged surface: 127.052	Volume: 167.25
Hydrophobic surface: 209.588	Hydrophilic surface: 160.435

Pharmacophoric Properties
Hydrogen bond donors: 2	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.