MMsINC Database Search


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MMsINC code: MMs02824863

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1N=CN(c2c1cccc2)CCCC

InChI:

InChI=1/C12H14N2O/c1-2-3-8-14-9-13-12(15)10-6-4-5-7-11(10)14/h4-7,9H,2-3,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7715 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.02594	SlogP: 2.4752	Reactive groups: 0

Topological Properties
Globularity: 0.0801778	Sterimol/B1: 2.09107	Sterimol/B2: 3.96393	Sterimol/B3: 4.146
Sterimol/B4: 5.23495	Sterimol/L: 12.6633

Surface and Volume Properties
Accessible surface: 415.218	Positive charged surface: 268.264	Negative charged surface: 146.954	Volume: 208.125
Hydrophobic surface: 298.368	Hydrophilic surface: 116.85

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.