MMsINC Database Search


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MMsINC code: MMs02227698

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1N(C)C(=Nc2c1cc(cc2)C)C

InChI:

InChI=1/C11H12N2O/c1-7-4-5-10-9(6-7)11(14)13(3)8(2)12-10/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9007 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.56674	SlogP: 2.13052	Reactive groups: 0

Topological Properties
Globularity: 0.0208193	Sterimol/B1: 2.37675	Sterimol/B2: 2.51223	Sterimol/B3: 3.59017
Sterimol/B4: 5.03342	Sterimol/L: 11.973

Surface and Volume Properties
Accessible surface: 390.808	Positive charged surface: 257.345	Negative charged surface: 133.464	Volume: 189.5
Hydrophobic surface: 335.733	Hydrophilic surface: 55.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.