MMsINC Database Search


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MMsINC code: MMs02187907

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O1C(CN=C1N)c1ccccc1

InChI:

InChI=1/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5809 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.95743	SlogP: 1.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0814893	Sterimol/B1: 2.58991	Sterimol/B2: 3.29616	Sterimol/B3: 3.37022
Sterimol/B4: 4.31124	Sterimol/L: 11.8718

Surface and Volume Properties
Accessible surface: 359.451	Positive charged surface: 232.761	Negative charged surface: 126.69	Volume: 160.125
Hydrophobic surface: 245.375	Hydrophilic surface: 114.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.