MMsINC Database Search


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MMsINC code: MMs01859206

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c2c(cccc2\C=N\NCc2ccccc2)ccc1

InChI:

InChI=1/C17H15N3/c1-2-6-14(7-3-1)12-19-20-13-16-9-4-8-15-10-5-11-18-17(15)16/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)=94.2447 kcal/mol

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

Topological Properties
Globularity: 0.0423818	Sterimol/B1: 3.61695	Sterimol/B2: 3.62183	Sterimol/B3: 4.55423
Sterimol/B4: 5.25665	Sterimol/L: 16.4525

Surface and Volume Properties
Accessible surface: 527.26	Positive charged surface: 334.681	Negative charged surface: 187.172	Volume: 267.5
Hydrophobic surface: 471.377	Hydrophilic surface: 55.883

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.