MMsINC Database Search


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MMsINC code: MMs02224788

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)N=C2N(c3c(C=C12)cccc3)CCC

InChI:

InChI=1/C15H15N3O2/c1-3-8-18-12-7-5-4-6-10(12)9-11-13(18)16-15(20)17(2)14(11)19/h4-7,9H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7592 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.40123	SlogP: 2.2905	Reactive groups: 0

Topological Properties
Globularity: 0.042709	Sterimol/B1: 2.10289	Sterimol/B2: 2.4252	Sterimol/B3: 3.10297
Sterimol/B4: 9.30896	Sterimol/L: 13.0527

Surface and Volume Properties
Accessible surface: 477.322	Positive charged surface: 310.023	Negative charged surface: 167.298	Volume: 254.375
Hydrophobic surface: 354.684	Hydrophilic surface: 122.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.