MMsINC Database Search


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MMsINC code: MMs03243986

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(Cc1ccccc1)CC

InChI:

InChI=1/C16H17N3/c1-2-14(12-13-8-4-3-5-9-13)19-16-11-7-6-10-15(16)17-18-19/h3-11,14H,2,12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0813 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.40902	SlogP: 3.72057	Reactive groups: 0

Topological Properties
Globularity: 0.117362	Sterimol/B1: 2.21772	Sterimol/B2: 2.41341	Sterimol/B3: 5.32239
Sterimol/B4: 6.47624	Sterimol/L: 14.8149

Surface and Volume Properties
Accessible surface: 490.906	Positive charged surface: 267.826	Negative charged surface: 223.08	Volume: 260.625
Hydrophobic surface: 420.52	Hydrophilic surface: 70.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.