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MMsINC code: MMs00482696

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N)C(N)Cc1ccccc1

InChI:

InChI=1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0411 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.38983	SlogP: 0.04167	Reactive groups: 0

Topological Properties
Globularity: 0.0800967	Sterimol/B1: 2.82311	Sterimol/B2: 3.29656	Sterimol/B3: 3.56795
Sterimol/B4: 3.77821	Sterimol/L: 11.8248

Surface and Volume Properties
Accessible surface: 365.986	Positive charged surface: 227.162	Negative charged surface: 138.824	Volume: 168.25
Hydrophobic surface: 220.148	Hydrophilic surface: 145.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482697
BACHEM-ZINC02046858