MMsINC Database Search


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MMsINC code: MMs02825100

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC

InChI:

InChI=1/C12H14N2O/c1-2-3-8-14-9-13-11-7-5-4-6-10(11)12(14)15/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)=16.9089 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.02594	SlogP: 2.6023	Reactive groups: 0

Topological Properties
Globularity: 0.061419	Sterimol/B1: 2.17079	Sterimol/B2: 3.5536	Sterimol/B3: 4.25287
Sterimol/B4: 4.40975	Sterimol/L: 14.4257

Surface and Volume Properties
Accessible surface: 427.815	Positive charged surface: 285.14	Negative charged surface: 142.675	Volume: 207
Hydrophobic surface: 340.578	Hydrophilic surface: 87.237

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.