MMsINC Database Search


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MMsINC code: MMs02551371

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1n(c(N)c(c1)-c1ccccc1C)-c1ccc(cc1)C

InChI:

InChI=1/C17H17N3/c1-12-7-9-14(10-8-12)20-17(18)16(11-19-20)15-6-4-3-5-13(15)2/h3-11H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.431 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.94515	SlogP: 3.73834	Reactive groups: 0

Topological Properties
Globularity: 0.0503941	Sterimol/B1: 2.74153	Sterimol/B2: 3.74302	Sterimol/B3: 4.05207
Sterimol/B4: 4.50985	Sterimol/L: 16.1706

Surface and Volume Properties
Accessible surface: 514.294	Positive charged surface: 304.638	Negative charged surface: 209.656	Volume: 273.125
Hydrophobic surface: 464.809	Hydrophilic surface: 49.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.