MMsINC Database Search


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MMsINC code: MMs02252310

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N(C)C)c1[nH]c2c(cccc2)c1C

InChI:

InChI=1/C12H14N2O/c1-8-9-6-4-5-7-10(9)13-11(8)12(15)14(2)3/h4-7,13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9657 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.02831	SlogP: 2.17812	Reactive groups: 0

Topological Properties
Globularity: 0.0949744	Sterimol/B1: 2.14993	Sterimol/B2: 3.20222	Sterimol/B3: 4.23067
Sterimol/B4: 6.32054	Sterimol/L: 12.7313

Surface and Volume Properties
Accessible surface: 419.576	Positive charged surface: 282.877	Negative charged surface: 132.148	Volume: 209.25
Hydrophobic surface: 359.88	Hydrophilic surface: 59.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.