MMsINC Database Search


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MMsINC code: MMs00756853

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c2c(cccc2N\N=C\c2ccccc2)ccc1

InChI:

InChI=1/C16H13N3/c1-2-6-13(7-3-1)12-18-19-15-10-4-8-14-9-5-11-17-16(14)15/h1-12,19H/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0864 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.59545	SlogP: 3.6808	Reactive groups: 0

Topological Properties
Globularity: 1.42418e-06	Sterimol/B1: 2.1005	Sterimol/B2: 2.10816	Sterimol/B3: 4.50599
Sterimol/B4: 5.1187	Sterimol/L: 16.2417

Surface and Volume Properties
Accessible surface: 496.552	Positive charged surface: 294.342	Negative charged surface: 196.674	Volume: 250.5
Hydrophobic surface: 442.375	Hydrophilic surface: 54.177

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.