MMsINC Database Search


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MMsINC code: MMs00019535

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1n(-c2ccccc2)c(N)cc1-c1ccccc1

InChI:

InChI=1/C15H13N3/c16-15-11-14(12-7-3-1-4-8-12)17-18(15)13-9-5-2-6-10-13/h1-11H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0173 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.96611	SlogP: 3.1215	Reactive groups: 0

Topological Properties
Globularity: 0.0161767	Sterimol/B1: 2.57576	Sterimol/B2: 2.78828	Sterimol/B3: 3.57144
Sterimol/B4: 5.68376	Sterimol/L: 15.2143

Surface and Volume Properties
Accessible surface: 473.253	Positive charged surface: 248.832	Negative charged surface: 224.421	Volume: 238.5
Hydrophobic surface: 408.434	Hydrophilic surface: 64.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.