MMsINC Database Search


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MMsINC code: MMs02626422

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

[nH]1cncc1CC(c1ccccc1)c1cccnc1

InChI:

InChI=1/C16H15N3/c1-2-5-13(6-3-1)16(9-15-11-18-12-19-15)14-7-4-8-17-10-14/h1-8,10-12,16H,9H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7528 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -2.39074	SlogP: 3.17927	Reactive groups: 0

Topological Properties
Globularity: 0.229367	Sterimol/B1: 2.44472	Sterimol/B2: 3.65066	Sterimol/B3: 3.69291
Sterimol/B4: 8.14463	Sterimol/L: 13.3658

Surface and Volume Properties
Accessible surface: 469.19	Positive charged surface: 334.017	Negative charged surface: 135.173	Volume: 253.625
Hydrophobic surface: 415.062	Hydrophilic surface: 54.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02626423
PUBCHEM-ZINC00010267