MMsINC Database Search


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MMsINC code: MMs03357684

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(CC)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3/c1-3-15(13-10-8-12(2)9-11-13)19-16-7-5-4-6-14(16)17-18-19/h4-11,15H,3H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8323 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.82147	SlogP: 3.83462	Reactive groups: 0

Topological Properties
Globularity: 0.163974	Sterimol/B1: 2.52249	Sterimol/B2: 3.71957	Sterimol/B3: 4.19028
Sterimol/B4: 7.12349	Sterimol/L: 14.0787

Surface and Volume Properties
Accessible surface: 492.778	Positive charged surface: 276.327	Negative charged surface: 216.451	Volume: 261.25
Hydrophobic surface: 427.735	Hydrophilic surface: 65.043

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.