MMsINC Database Search


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MMsINC code: MMs02092808

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c(ccnc1N)-c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0613 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.43192	SlogP: 3.3928	Reactive groups: 0

Topological Properties
Globularity: 2.81487e-07	Sterimol/B1: 2.09889	Sterimol/B2: 2.10072	Sterimol/B3: 3.82788
Sterimol/B4: 4.24205	Sterimol/L: 16.1409

Surface and Volume Properties
Accessible surface: 480.483	Positive charged surface: 266.106	Negative charged surface: 197.77	Volume: 248.5
Hydrophobic surface: 373.366	Hydrophilic surface: 107.117

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.