MMsINC Database Search


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MMsINC code: MMs02375537

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

Oc1ccc(cc1)\C=N\N(C)C

InChI:

InChI=1/C9H12N2O/c1-11(2)10-7-8-3-5-9(12)6-4-8/h3-7,12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0037 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.89668	SlogP: 1.2877	Reactive groups: 0

Topological Properties
Globularity: 0.016175	Sterimol/B1: 2.40833	Sterimol/B2: 2.51967	Sterimol/B3: 2.63068
Sterimol/B4: 5.00344	Sterimol/L: 12.963

Surface and Volume Properties
Accessible surface: 389.813	Positive charged surface: 292.892	Negative charged surface: 96.9207	Volume: 172.125
Hydrophobic surface: 317.71	Hydrophilic surface: 72.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.