MMsINC Database Search


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MMsINC code: MMs02708731

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1c2cc(\N=C\c3ccccc3)ccc2n(c1)C

InChI:

InChI=1/C15H13N3/c1-18-11-17-14-9-13(7-8-15(14)18)16-10-12-5-3-2-4-6-12/h2-11H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1899 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.62333	SlogP: 3.6831	Reactive groups: 0

Topological Properties
Globularity: 0.0200675	Sterimol/B1: 2.51564	Sterimol/B2: 2.66673	Sterimol/B3: 2.8436
Sterimol/B4: 4.75846	Sterimol/L: 16.3557

Surface and Volume Properties
Accessible surface: 482.696	Positive charged surface: 316.545	Negative charged surface: 166.15	Volume: 241.875
Hydrophobic surface: 438.149	Hydrophilic surface: 44.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.