MMsINC Database Search


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MMsINC code: MMs02846074

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1(c2c(cc(cc2)\C=N\NCC)c2c1cccc2)C

InChI:

InChI=1/C16H17N3/c1-3-17-18-11-12-8-9-16-14(10-12)13-6-4-5-7-15(13)19(16)2/h4-11,17H,3H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7679 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.54085	SlogP: 3.6341	Reactive groups: 0

Topological Properties
Globularity: 0.00707407	Sterimol/B1: 2.37607	Sterimol/B2: 2.51295	Sterimol/B3: 4.53126
Sterimol/B4: 5.25743	Sterimol/L: 17.5145

Surface and Volume Properties
Accessible surface: 520.8	Positive charged surface: 345.829	Negative charged surface: 163.049	Volume: 265.375
Hydrophobic surface: 454.807	Hydrophilic surface: 65.993

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.