MMsINC Database Search


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MMsINC code: MMs02140210

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1Nc1ccc(cc1C)C

InChI:

InChI=1/C16H15N3/c1-11-7-8-14(12(2)9-11)19-16-13-5-3-4-6-15(13)17-10-18-16/h3-10H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9227 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.70039	SlogP: 3.99024	Reactive groups: 0

Topological Properties
Globularity: 0.0203277	Sterimol/B1: 2.348	Sterimol/B2: 2.86899	Sterimol/B3: 4.26393
Sterimol/B4: 5.48419	Sterimol/L: 15.1673

Surface and Volume Properties
Accessible surface: 483.861	Positive charged surface: 294.989	Negative charged surface: 184.036	Volume: 253.875
Hydrophobic surface: 420.012	Hydrophilic surface: 63.849

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.