MMsINC Database Search


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MMsINC code: MMs00059575

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1cc(ccc1)C1Nc2c3c(ccc2)cccc3N1

InChI:

InChI=1/C16H13N3/c1-4-11-5-2-8-14-15(11)13(7-1)18-16(19-14)12-6-3-9-17-10-12/h1-10,16,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2774 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.39501	SlogP: 3.8665	Reactive groups: 0

Topological Properties
Globularity: 0.2966	Sterimol/B1: 2.62947	Sterimol/B2: 3.63721	Sterimol/B3: 4.61844
Sterimol/B4: 7.24143	Sterimol/L: 11.0328

Surface and Volume Properties
Accessible surface: 443.155	Positive charged surface: 289.825	Negative charged surface: 144.464	Volume: 244.25
Hydrophobic surface: 382.889	Hydrophilic surface: 60.266

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