MMsINC Database Search


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MMsINC code: MMs02613790

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1ccc(cc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C15H13N3/c1-2-4-13(5-3-1)11-18-12-15(10-17-18)14-6-8-16-9-7-14/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.903 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -2.65107	SlogP: 3.2598	Reactive groups: 0

Topological Properties
Globularity: 0.0819404	Sterimol/B1: 2.51102	Sterimol/B2: 3.84807	Sterimol/B3: 3.92818
Sterimol/B4: 5.18861	Sterimol/L: 14.6739

Surface and Volume Properties
Accessible surface: 474.046	Positive charged surface: 310.826	Negative charged surface: 163.22	Volume: 241.125
Hydrophobic surface: 425.386	Hydrophilic surface: 48.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.