MMsINC Database Search


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MMsINC code: MMs02225337

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C1NC(CN1)c1ccccc1

InChI:

InChI=1/C9H10N2O/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3068 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.52107	SlogP: 1.136	Reactive groups: 0

Topological Properties
Globularity: 0.137682	Sterimol/B1: 2.96575	Sterimol/B2: 3.43405	Sterimol/B3: 3.5887
Sterimol/B4: 4.24312	Sterimol/L: 10.8353

Surface and Volume Properties
Accessible surface: 350.873	Positive charged surface: 221.592	Negative charged surface: 129.281	Volume: 158.625
Hydrophobic surface: 239.604	Hydrophilic surface: 111.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.