MMsINC Database Search


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MMsINC code: MMs03209966

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(cccc2)c(NN=C(C)C)c2c1cccc2

InChI:

InChI=1/C16H15N3/c1-11(2)18-19-16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h3-10H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.583 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.98775	SlogP: 4.1957	Reactive groups: 0

Topological Properties
Globularity: 0.0352425	Sterimol/B1: 2.26893	Sterimol/B2: 3.48048	Sterimol/B3: 3.96809
Sterimol/B4: 8.65994	Sterimol/L: 13.1217

Surface and Volume Properties
Accessible surface: 484.458	Positive charged surface: 275.435	Negative charged surface: 198.243	Volume: 254.125
Hydrophobic surface: 443.244	Hydrophilic surface: 41.214

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.