MMsINC Database Search


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MMsINC code: MMs02758798

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1cnc(N)c(c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6582 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.14144	SlogP: 3.3928	Reactive groups: 0

Topological Properties
Globularity: 0.140721	Sterimol/B1: 2.55963	Sterimol/B2: 3.30955	Sterimol/B3: 3.53953
Sterimol/B4: 9.4677	Sterimol/L: 11.7489

Surface and Volume Properties
Accessible surface: 458.534	Positive charged surface: 289.801	Negative charged surface: 164.865	Volume: 248.875
Hydrophobic surface: 335.625	Hydrophilic surface: 122.909

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.