MMsINC Database Search


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MMsINC code: MMs03677814

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1)\C=N\NCc1ccccc1

InChI:

InChI=1/C17H15N3/c1-2-6-14(7-3-1)12-19-20-13-15-10-11-18-17-9-5-4-8-16(15)17/h1-11,13,19H,12H2/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0916 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.53949	SlogP: 3.6249	Reactive groups: 0

Topological Properties
Globularity: 0.0445992	Sterimol/B1: 3.59729	Sterimol/B2: 3.71199	Sterimol/B3: 4.73763
Sterimol/B4: 4.9918	Sterimol/L: 16.41

Surface and Volume Properties
Accessible surface: 529.201	Positive charged surface: 326.053	Negative charged surface: 196.896	Volume: 267.875
Hydrophobic surface: 463.425	Hydrophilic surface: 65.776

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.