MMsINC Database Search


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MMsINC code: MMs00445799

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1nc(NCc2ccccc2)ccc1-c1ccccc1

InChI:

InChI=1/C17H15N3/c1-3-7-14(8-4-1)13-18-17-12-11-16(19-20-17)15-9-5-2-6-10-15/h1-12H,13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6048 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -4.39036	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0344183	Sterimol/B1: 3.37937	Sterimol/B2: 3.61708	Sterimol/B3: 3.6197
Sterimol/B4: 3.9068	Sterimol/L: 18.371

Surface and Volume Properties
Accessible surface: 521.808	Positive charged surface: 274.806	Negative charged surface: 241.031	Volume: 268.75
Hydrophobic surface: 447.043	Hydrophilic surface: 74.765

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.