MMsINC Database Search


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MMsINC code: MMs03212233

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(cccc2)c(NN(C)C)c2c1cccc2

InChI:

InChI=1/C15H15N3/c1-18(2)17-15-11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.303 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.20786	SlogP: 3.2765	Reactive groups: 0

Topological Properties
Globularity: 0.071791	Sterimol/B1: 2.24629	Sterimol/B2: 3.12735	Sterimol/B3: 4.18292
Sterimol/B4: 7.57748	Sterimol/L: 12.2461

Surface and Volume Properties
Accessible surface: 446.593	Positive charged surface: 296.342	Negative charged surface: 142.004	Volume: 239.875
Hydrophobic surface: 414.09	Hydrophilic surface: 32.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.