MMsINC Database Search


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MMsINC code: MMs03415305

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c2c(cccc2)c(cc1)/C(=N/c1ccccc1)/N

InChI:

InChI=1/C16H13N3/c17-16(19-12-6-2-1-3-7-12)14-10-11-18-15-9-5-4-8-13(14)15/h1-11H,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1249 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -4.14417	SlogP: 3.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0540713	Sterimol/B1: 3.24597	Sterimol/B2: 3.44805	Sterimol/B3: 4.39505
Sterimol/B4: 5.31957	Sterimol/L: 14.3171

Surface and Volume Properties
Accessible surface: 476.967	Positive charged surface: 282.578	Negative charged surface: 188.456	Volume: 247.125
Hydrophobic surface: 411.797	Hydrophilic surface: 65.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.