MMsINC Database Search


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MMsINC code: MMs03576406

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

n1cccc(\N=C/c2ccc(cc2)C)c1N

InChI:

InChI=1/C13H13N3/c1-10-4-6-11(7-5-10)9-16-12-3-2-8-15-13(12)14/h2-9H,1H3,(H2,14,15)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.469 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -2.55754	SlogP: 2.72282	Reactive groups: 0

Topological Properties
Globularity: 0.189541	Sterimol/B1: 2.54766	Sterimol/B2: 3.78532	Sterimol/B3: 3.98074
Sterimol/B4: 6.38512	Sterimol/L: 11.2264

Surface and Volume Properties
Accessible surface: 414.914	Positive charged surface: 280.519	Negative charged surface: 134.395	Volume: 214.25
Hydrophobic surface: 319.767	Hydrophilic surface: 95.147

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.